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CAS 14351-29-2 dammarenediol molecular structure lightbox
CAS RN: 14351-29-2

dammarenediol

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Batchno.20260411 1mg Out of stock Inquiry
  • Product code: starshine_CAS14351-29-2
  • Purity/Analytical Methods: >99.0%
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14351-29-2 / (3S,5R,8R,9R,10R,14R)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

Standard CAS: 14351-29-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14351-29-2
Multi CAS
No
Molecular Formula
C30H52O2
Molecular Weight
444.700000
Exact Mass
444.396731
SMILES
CC(=CCC[C@@](C)(C1CC[C@@]2(C1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C
InChI
InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21?,22?,23-,24+,25-,27-,28+,29+,30-/m0/s1
InChIKey
NLHQJXWYMZLQJY-AXVVUFHWSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.93
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
134.29
TPSA
40.46

LogP / Solubility

WLOGP
7.53
MLOGP
6.66
XLogP3
8.5
Consensus LogP
7.56
Log S (ESOL)
-7.08
Class (ESOL)
Insoluble
Log S (Ali)
-8.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.28
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)
-0.09

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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