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CAS 1093077-77-0 1,2,3,4,5,6-Hexa-O-[11-[4-(4-hexylphenylazo)phenoxy]undecanoyl]-D-mannitol molecular structure lightbox
CAS RN: 1093077-77-0

1,2,3,4,5,6-Hexa-O-[11-[4-(4-hexylphenylazo)phenoxy]undecanoyl]-D-mannitol

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250320 250mg In stock Shanghai Inquiry
  • Product code: SSC-010564
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: >97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1093077-77-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Shenzhen Inquiry

1093077-77-0 / [(2R,3R,4R,5R)-2,3,4,5,6-pentakis[11-[4-[(4-hexylphenyl)diazenyl]phenoxy]undecanoyloxy]hexyl] 11-[4-[(4-hexylphenyl)diazenyl]phenoxy]undecanoate

1,2,3,4,5,6-Hexa-O-[11-[4-(4-hexylphenylazo)phenoxy]undecanoyl]-D-mannitol | MFCD28100832 | [(2R,3R,4R,5R)-2,3,4,5,6-pentakis[11-[4-[(4-hexylphenyl)diazenyl]phenoxy]undecanoyloxy]hexyl] 11-[4-[(4-hexylphenyl)diazenyl]phenoxy]undecanoate

Standard CAS: 1093077-77-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1093077-77-0
Multi CAS
Yes
Molecular Formula
C180H254N12O18
Molecular Weight
2874.000000
Exact Mass
2872.936264
SMILES
CCCCCCC1=CC=C(C=C1)N=NC2=CC=C(C=C2)OCCCCCCCCCCC(=O)OC[C@H]([C@H]([C@@H]([C@@H](COC(=O)CCCCCCCCCCOC3=CC=C(C=C3)N=NC4=CC=C(C=C4)CCCCCC)OC(=O)CCCCCCCCCCOC5=CC=C(C=C5)N=NC6=CC=C(C=C6)CCCCCC)OC(=O)CCCCCCCCCCOC7=CC=C(C=C7)N=NC8=CC=C(C=C8)CCCCCC)OC(=O)CCCCCCCCCCOC9=CC=C(C=C9)N=NC1=CC=C(C=C1)CCCCCC)OC(=O)CCCCCCCCCCOC1=CC=C(C=C1)N=NC1=CC=C(C=C1)CCCCCC
InChI
InChI=1S/C180H254N12O18/c1-7-13-19-61-79-147-91-103-153(104-92-147)181-187-159-115-127-165(128-116-159)199-139-73-55-43-31-25-37-49-67-85-173(193)205-145-171(207-175(195)87-69-51-39-27-33-45-57-75-141-201-167-131-119-161(120-132-167)189-183-155-107-95-149(96-108-155)81-63-21-15-9-3)179(209-177(197)89-71-53-41-29-35-47-59-77-143-203-169-135-123-163(124-136-169)191-185-157-111-99-151(100-112-157)83-65-23-17-11-5)180(210-178(198)90-72-54-42-30-36-48-60-78-144-204-170-137-125-164(126-138-170)192-186-158-113-101-152(102-114-158)84-66-24-18-12-6)172(208-176(196)88-70-52-40-28-34-46-58-76-142-202-168-133-121-162(122-134-168)190-184-156-109-97-150(98-110-156)82-64-22-16-10-4)146-206-174(194)86-68-50-38-26-32-44-56-74-140-200-166-129-117-160(118-130-166)188-182-154-105-93-148(94-106-154)80-62-20-14-8-2/h91-138,171-172,179-180H,7-90,139-146H2,1-6H3/t171-,172-,179-,180-/m1/s1
InChIKey
DMCHOYXACRXKRI-RDXCSIDZSA-N
Synonyms
1,2,3,4,5,6-Hexa-O-[11-[4-(4-hexylphenylazo)phenoxy]undecanoyl]-D-mannitol MFCD28100832 [(2R,3R,4R,5R)-2,3,4,5,6-pentakis[11-[4-[(4-hexylphenyl)diazenyl]phenoxy]undecanoyloxy]hexyl] 11-[4-[(4-hexylphenyl)diazenyl]phenoxy]undecanoate undecanoyl]-D-mannitol SCHEMBL23801216

Computed Properties

Structural Parameters

Heavy atom count
210
Aromatic heavy atom count
72
Fraction Csp3
0.57
Rotatable bonds
125
H-bond acceptors
30
Molar refractivity
853.16
TPSA
361.5

LogP / Solubility

WLOGP
54.49
MLOGP
48.27
XLogP3
60.5
Consensus LogP
54.42
Log S (ESOL)
-43.99
Class (ESOL)
Insoluble
Log S (Ali)
-62.47
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-78.57
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
18.44

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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