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CAS 217466-37-0 1-Hydroxy-2-oxopomolic acid molecular structure lightbox
CAS RN: 217466-37-0

1-Hydroxy-2-oxopomolic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250727 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS217466-37-0
  • Purity/Analytical Methods: >99.0%
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217466-37-0 / (1R,2R,4aS,6aS,6aS,6bR,8aS,10R,12S,12aR,14bS)-1,10,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid

Standard CAS: 217466-37-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
217466-37-0
Multi CAS
No
Molecular Formula
C30H46O6
Molecular Weight
502.700000
Exact Mass
502.329439
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4([C@@H](C(=O)[C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
InChI
InChI=1S/C30H46O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-19,21-23,32-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18+,19+,21-,22+,23-,26-,27-,28+,29-,30+/m1/s1
InChIKey
VBLIMTVKFVIDFU-PAZRJNPVSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.87
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
4
Molar refractivity
135.85
TPSA
115.06

LogP / Solubility

WLOGP
4.35
MLOGP
3.87
XLogP3
4.4
Consensus LogP
4.21
Log S (ESOL)
-5.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.66
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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