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CAS 1616113-45-1 VRT-1353385 molecular structure lightbox
CAS RN: 1616113-45-1

VRT-1353385

  • Product code: SSC-069219
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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: 0.1g
  • Available purity: ≥95%
  • 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 1616113-45-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

1616113-45-1 / 1-[2,7-bis[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]spiro[fluorene-9,4'-piperidine]-1'-yl]ethanone

Standard CAS: 1616113-45-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1616113-45-1
Multi CAS
No
Molecular Formula
C35H39NO11
Molecular Weight
649.700000
Exact Mass
649.252311
SMILES
CC(=O)N1CCC2(CC1)C3=C(C=CC(=C3)C#C[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=C2C=C(C=C5)C#C[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C35H39NO11/c1-18(39)36-12-10-35(11-13-36)23-14-19(4-8-25-29(40)33(44)31(42)27(16-37)46-25)2-6-21(23)22-7-3-20(15-24(22)35)5-9-26-30(41)34(45)32(43)28(17-38)47-26/h2-3,6-7,14-15,25-34,37-38,40-45H,10-13,16-17H2,1H3/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-/m1/s1
InChIKey
SFHMWDMKUYVSQJ-VECBPBMLSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
12
Fraction Csp3
0.51
Rotatable bonds
2
H-bond acceptors
11
H-bond donors
8
Molar refractivity
165.44
TPSA
200.61

LogP / Solubility

WLOGP
-2.02
MLOGP
-1.72
XLogP3
-0.8
Consensus LogP
-1.51
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.45
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.12

Drug-likeness / Medicinal Chemistry

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

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