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CAS 132587-67-8 3β,7β-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al molecular structure lightbox
CAS RN: 132587-67-8

3β,7β-Dihydroxy-25-methoxycucurbita-5,23-dien-19-al

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251101 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS132587-67-8
  • Purity/Analytical Methods: >99.0%
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132587-67-8 / (3S,7S,8S,9R,10R,13R,14S,17R)-3,7-dihydroxy-17-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde

Standard CAS: 132587-67-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
132587-67-8
Multi CAS
No
Molecular Formula
C31H50O4
Molecular Weight
486.700000
Exact Mass
486.370910
SMILES
C[C@H](C/C=C/C(C)(C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2[C@H](C=C4[C@H]3CC[C@@H](C4(C)C)O)O)C=O)C)C
InChI
InChI=1S/C31H50O4/c1-20(10-9-14-27(2,3)35-8)21-13-15-30(7)26-24(33)18-23-22(11-12-25(34)28(23,4)5)31(26,19-32)17-16-29(21,30)6/h9,14,18-22,24-26,33-34H,10-13,15-17H2,1-8H3/b14-9+/t20-,21-,22-,24+,25+,26+,29-,30+,31-/m1/s1
InChIKey
AEUOCNAZOMRXEC-CLUCEYDQSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Fraction Csp3
0.84
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
140.77
TPSA
66.76

LogP / Solubility

WLOGP
6.11
MLOGP
5.41
XLogP3
5.3
Consensus LogP
5.61
Log S (ESOL)
-6.31
Class (ESOL)
Insoluble
Log S (Ali)
-7.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.61
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)
-1.35

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
7.5

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