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CAS 1193250-54-2 2-Hydroxydiplopterol molecular structure lightbox
CAS RN: 1193250-54-2

2-Hydroxydiplopterol

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Batchno.20250906 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1193250-54-2
  • Purity/Analytical Methods: >99.0%
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1193250-54-2 / (3S,3aS,5aR,5bR,7aS,10S,11aS,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-10-ol

2-Hydroxydiplopterol | (3S,3aS,5aR,5bR,7aS,10S,11aS,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-10-ol | A'-Neogammacerane-2,22-diol,(2alpha)-

Standard CAS: 1193250-54-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1193250-54-2
Multi CAS
Yes
Molecular Formula
C30H52O2
Molecular Weight
444.700000
Exact Mass
444.396731
SMILES
C[C@]12CC[C@@H]([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H](CC5(C)C)O)C)C)C)C(C)(C)O
InChI
InChI=1S/C30H52O2/c1-25(2)17-19(31)18-28(6)22(25)13-16-30(8)24(28)10-9-23-27(5)14-11-20(26(3,4)32)21(27)12-15-29(23,30)7/h19-24,31-32H,9-18H2,1-8H3/t19-,20-,21-,22-,23+,24+,27-,28-,29+,30+/m0/s1
InChIKey
NOFOTGSUDLACTL-KHYZIMLESA-N
Synonyms
2-Hydroxydiplopterol (3S,3aS,5aR,5bR,7aS,10S,11aS,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-10-ol A'-Neogammacerane-2,22-diol,(2alpha)- 2alpha-Hydroxydiplopterol AKOS040763042

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
132.13
TPSA
40.46

LogP / Solubility

WLOGP
7.22
MLOGP
6.38
XLogP3
8.4
Consensus LogP
7.33
Log S (ESOL)
-7.08
Class (ESOL)
Insoluble
Log S (Ali)
-8.42
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.66
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)
-0.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5

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