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CAS 168293-14-9 3-O-Acetyl-16α-hydroxydehydrotrametenolic acid molecular structure lightbox
CAS RN: 168293-14-9

3-O-Acetyl-16α-hydroxydehydrotrametenolic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260222 10mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS168293-14-9
  • Purity/Analytical Methods: >99.0%
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168293-14-9 / 2-[(3S,5R,10S,13R,14R,16R,17R)-3-acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid

Standard CAS: 168293-14-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
168293-14-9
Multi CAS
No
Molecular Formula
C32H48O5
Molecular Weight
512.700000
Exact Mass
512.350175
SMILES
CC(=CCCC([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)O)C
InChI
InChI=1S/C32H48O5/c1-19(2)10-9-11-21(28(35)36)27-24(34)18-32(8)23-12-13-25-29(4,5)26(37-20(3)33)15-16-30(25,6)22(23)14-17-31(27,32)7/h10,12,14,21,24-27,34H,9,11,13,15-18H2,1-8H3,(H,35,36)/t21-,24-,25+,26+,27+,30-,31-,32+/m1/s1
InChIKey
DLBLMTCYISHWGP-KOCSMGCBSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Fraction Csp3
0.75
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
145.68
TPSA
83.83

LogP / Solubility

WLOGP
6.86
MLOGP
6.08
XLogP3
6.4
Consensus LogP
6.45
Log S (ESOL)
-6.95
Class (ESOL)
Insoluble
Log S (Ali)
-8.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.41
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.98

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

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