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CAS 17278-28-3 isocucurbitacin B molecular structure lightbox
CAS RN: 17278-28-3

isocucurbitacin B

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250807 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS17278-28-3
  • Purity/Analytical Methods: >99.0%
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17278-28-3 / [(E,6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate

Standard CAS: 17278-28-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17278-28-3
Multi CAS
No
Molecular Formula
C32H46O8
Molecular Weight
558.700000
Exact Mass
558.319268
SMILES
CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC(=O)[C@H](C4(C)C)O)C)C)C)O)O
InChI
InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19,21-22,25-26,35,38-39H,11,14-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,26-,29+,30-,31+,32+/m1/s1
InChIKey
WTBZNVRBNJWSPF-DZEACCAPSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Fraction Csp3
0.75
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
3
Molar refractivity
147.77
TPSA
138.2

LogP / Solubility

WLOGP
3.5
MLOGP
3.12
XLogP3
2.5
Consensus LogP
3.04
Log S (ESOL)
-5.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.8
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-3.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9

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