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CAS 176390-68-4 16α-Hydroxytrametenolic acid molecular structure lightbox
CAS RN: 176390-68-4

16α-Hydroxytrametenolic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250706 10mg / 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS176390-68-4
  • Purity/Analytical Methods: >99.0%
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176390-68-4 / (2R)-2-[(3S,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid

Standard CAS: 176390-68-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
176390-68-4
Multi CAS
No
Molecular Formula
C30H48O4
Molecular Weight
472.700000
Exact Mass
472.355260
SMILES
CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)O)C
InChI
InChI=1S/C30H48O4/c1-18(2)9-8-10-19(26(33)34)25-22(31)17-30(7)21-11-12-23-27(3,4)24(32)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,19,22-25,31-32H,8,10-17H2,1-7H3,(H,33,34)/t19-,22-,23?,24+,25+,28-,29-,30+/m1/s1
InChIKey
LPHOGVFYEBRXSC-LUXVNGTFSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.83
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
3
Molar refractivity
136.23
TPSA
77.76

LogP / Solubility

WLOGP
6.51
MLOGP
5.77
XLogP3
6.1
Consensus LogP
6.13
Log S (ESOL)
-6.55
Class (ESOL)
Insoluble
Log S (Ali)
-8.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.74
Class (SILICOS-IT)
Insoluble

ADME

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

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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