CAS RN: 149751-81-5
Tereticornate A
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS149751-81-5
- Purity/Analytical Methods: >99.0%
149751-81-5 / [(1S,4S,5R,13S,17S)-4,5,9,9,13,19,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Basic Information
CAS
149751-81-5
Multi CAS
No
Molecular Formula
C40H54O6
Molecular Weight
630.900000
Exact Mass
630.392039
SMILES
CC1CC[C@]23CC[C@]4([C@@]5(CCC6[C@@](C5C=C[C@@]4(C2C1C)OC3=O)(CCC(C6(C)C)OC(=O)C=CC7=CC(=C(C=C7)O)OC)C)C)C
InChI
InChI=1S/C40H54O6/c1-24-13-19-39-22-21-38(7)37(6)18-14-29-35(3,4)31(45-32(42)12-10-26-9-11-27(41)28(23-26)44-8)16-17-36(29,5)30(37)15-20-40(38,46-34(39)43)33(39)25(24)2/h9-12,15,20,23-25,29-31,33,41H,13-14,16-19,21-22H2,1-8H3/b12-10+/t24?,25-,29?,30?,31-,33?,36-,37+,38-,39-,40-/m0/s1
InChIKey
IOGXUTZMCFOAOS-PJBOOADGSA-N
Computed Properties
Structural Parameters
Heavy atom count
46
Aromatic heavy atom count
6
Fraction Csp3
0.7
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
177.8
TPSA
82.06
LogP / Solubility
WLOGP
8.52
MLOGP
7.55
XLogP3
9.4
Consensus LogP
8.49
Log S (ESOL)
-8.95
Class (ESOL)
Insoluble
Log S (Ali)
-10.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.31
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-0.52
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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