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CAS 1449-06-5 21-EPISERRATENEDIOL molecular structure lightbox
CAS RN: 1449-06-5

21-EPISERRATENEDIOL

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251103 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1449-06-5
  • Purity/Analytical Methods: >99.0%
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1449-06-5 / (3S,6R,8S,11R,12S,15S,16R,19R,21R)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol

Standard CAS: 1449-06-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1449-06-5
Multi CAS
No
Molecular Formula
C30H50O2
Molecular Weight
442.700000
Exact Mass
442.381081
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)O)C
InChI
InChI=1S/C30H50O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h8,20-25,31-32H,9-18H2,1-7H3/t20-,21-,22-,23-,24+,25-,28-,29+,30-/m0/s1
InChIKey
FMUNNDDBCLRMSL-DRRPMNBXSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.93
H-bond acceptors
2
H-bond donors
2
Molar refractivity
132.11
TPSA
40.46

LogP / Solubility

WLOGP
7.14
MLOGP
6.31
XLogP3
7.5
Consensus LogP
6.98
Log S (ESOL)
-7.08
Class (ESOL)
Insoluble
Log S (Ali)
-8.35
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.46
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)
-0.35

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
8

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