[email protected]
CAS 114899-77-3 ecteinascidin 743 molecular structure lightbox
CAS RN: 114899-77-3

ecteinascidin 743

Product Availability

Choose a grade to view its available package options.

5 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260420 10mg Out of stock Inquiry
Batchno.20250829 1mg In stock Shanghai Inquiry
Batchno.20251205 25mg Out of stock Inquiry
Batchno.20250816 50mg In stock Shanghai Inquiry
Batchno.20250319 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS114899-77-3
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

114899-77-3 / [(1R,2R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate

(5,6',12-Trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl) acetate | SCHEMBL29642953 | DB-015030

Standard CAS: 114899-77-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
114899-77-3
Multi CAS
Yes
Molecular Formula
C39H43N3O11S
Molecular Weight
761.800000
Exact Mass
761.261830
SMILES
CC1=CC2=C([C@@H]3[C@@H]4[C@H]5C6=C(C(=C7C(=C6[C@@H](N4[C@H]([C@H](C2)N3C)O)COC(=O)[C@@]8(CS5)C9=CC(=C(C=C9CCN8)O)OC)OCO7)C)OC(=O)C)C(=C1OC)O
InChI
InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+/m0/s1
InChIKey
PKVRCIRHQMSYJX-AIFWHQITSA-N
Synonyms
(5,6',12-Trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl) acetate SCHEMBL29642953 DB-015030 5-(acetyloxy)-3',4',6,6a,7,13,14,16-octahydro-6',8,14-trihydroxy-7',9-dimethoxy-4,10,23-trimethyl-,[6R-(6a,6a3,73,133,143,16a,20R*)]

Physical Properties

Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
18
Fraction Csp3
0.49
Rotatable bonds
3
H-bond acceptors
15
H-bond donors
4
Molar refractivity
194.58
TPSA
168.72

LogP / Solubility

WLOGP
3.41
MLOGP
3.07
XLogP3
3.4
Consensus LogP
3.29
Log S (ESOL)
-6.76
Class (ESOL)
Insoluble
Log S (Ali)
-8.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.81
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.94

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H300 (88.9%): Fatal if swallowed [Danger Acute toxicity, oral] H312 (88.9%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (88.9%): Harmful if inhaled [Warning Acute toxicity, inhalation] H340 (11.1%): May cause genetic defects [Danger Germ cell mutagenicity] H341 (88.9%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]
Precautionary Statement Codes
P203, P260, P261, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P317, P318, P319, P321, P330, P362+P364, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us