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CAS 173357-19-2 Rotundanonic acid molecular structure lightbox
CAS RN: 173357-19-2

Rotundanonic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250808 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS173357-19-2
  • Purity/Analytical Methods: >99.0%
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173357-19-2 / (1R,2R,4aS,6aR,6aS,6bR,8aR,9R,12aR,14bS)-1-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid

Standard CAS: 173357-19-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
173357-19-2
Multi CAS
No
Molecular Formula
C30H46O5
Molecular Weight
486.700000
Exact Mass
486.334525
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)[C@@]5(C)CO)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
InChI
InChI=1S/C30H46O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-21,23,31,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,23-,25+,26+,27-,28-,29-,30+/m1/s1
InChIKey
DICFMPCEXYENLE-IZQMNYJJSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.87
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
134.48
TPSA
94.83

LogP / Solubility

WLOGP
5.39
MLOGP
4.77
XLogP3
4.9
Consensus LogP
5.02
Log S (ESOL)
-6.12
Class (ESOL)
Insoluble
Log S (Ali)
-7.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.53
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-1.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

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