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CAS 19942-02-0 Olean-12-ene-3β,16β,21β,23,28-pentol molecular structure lightbox
CAS RN: 19942-02-0

Olean-12-ene-3β,16β,21β,23,28-pentol

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260218 10mg In stock Shanghai Inquiry
Batchno.20250907 1mg In stock Shanghai Inquiry
Batchno.20250430 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS19942-02-0
  • Purity/Analytical Methods: >99.0%
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19942-02-0 / (3S,4aS,5S,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,5,10-triol

Standard CAS: 19942-02-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19942-02-0
Multi CAS
No
Molecular Formula
C30H50O5
Molecular Weight
490.700000
Exact Mass
490.365825
SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC([C@H](C5)O)(C)C)CO)O)C)C)(C)CO)O
InChI
InChI=1S/C30H50O5/c1-25(2)13-19-18-7-8-21-26(3)11-10-22(33)27(4,16-31)20(26)9-12-28(21,5)29(18,6)14-24(35)30(19,17-32)15-23(25)34/h7,19-24,31-35H,8-17H2,1-6H3/t19-,20+,21+,22-,23-,24-,26-,27-,28+,29+,30+/m0/s1
InChIKey
SIBYGGBNBRCVQI-DGNDGBPUSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.93
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
5
Molar refractivity
136.32
TPSA
101.15

LogP / Solubility

WLOGP
4.06
MLOGP
3.6
XLogP3
4.9
Consensus LogP
4.19
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.46
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)
-2.83

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
9

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