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CAS 873001-54-8 3,29-Dibenzoyl rarounitriol molecular structure lightbox
CAS RN: 873001-54-8

3,29-Dibenzoyl rarounitriol

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6 package records5 with current stock3 grade groups
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Batchno.20251219 100mg In stock Inquiry
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  • Product code: starshine_CAS873001-54-8
  • Purity/Analytical Methods: >99.0%
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873001-54-8 / [(2R,4aS,6aS,7S,8aR,10R,12aS,14aS,14bR)-10-benzoyloxy-7-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicen-2-yl]methyl benzoate

Standard CAS: 873001-54-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
873001-54-8
Multi CAS
Yes
Molecular Formula
C44H58O5
Molecular Weight
666.900000
Exact Mass
666.428425
InChI
InChI=1S/C44H58O5/c1-39(2)33-26-32(45)36-31(42(33,5)20-19-35(39)49-38(47)30-16-12-9-13-17-30)18-21-43(6)34-27-40(3,22-23-41(34,4)24-25-44(36,43)7)28-48-37(46)29-14-10-8-11-15-29/h8-17,32-35,45H,18-28H2,1-7H3/t32-,33-,34+,35+,40+,41+,42+,43-,44+/m0/s1
InChIKey
ZRKGVMOZKMBTHF-DUVCPVCPSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
12
Fraction Csp3
0.64
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
192.87
TPSA
72.83

LogP / Solubility

WLOGP
9.99
MLOGP
8.84
XLogP3
10.4
Consensus LogP
9.74
Log S (ESOL)
-10.12
Class (ESOL)
Insoluble
Log S (Ali)
-12.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.88
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.3

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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