CAS RN: 21671-00-1
(24R)-20,24-Epoxy-25-hydroxy-3,4-seco-5α-dammar-4(28)-en-3-oic acid
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS21671-00-1
- Purity/Analytical Methods: >99.0%
21671-00-1 / 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
Basic Information
CAS
21671-00-1
Multi CAS
No
Molecular Formula
C30H50O4
Molecular Weight
474.700000
Exact Mass
474.370910
SMILES
CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)CC[C@H]3[C@]2(CC[C@@H]3[C@@]4(CC[C@@H](O4)C(C)(C)O)C)C)C
InChI
InChI=1S/C30H50O4/c1-19(2)20-11-17-29(7)23(27(20,5)15-14-25(31)32)10-9-21-22(12-16-28(21,29)6)30(8)18-13-24(34-30)26(3,4)33/h20-24,33H,1,9-18H2,2-8H3,(H,31,32)/t20-,21+,22-,23+,24+,27-,28+,29+,30-/m0/s1
InChIKey
ZKBGKWZSOPPDSD-INPVNEGFSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Fraction Csp3
0.9
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
136.48
TPSA
66.76
LogP / Solubility
WLOGP
7
MLOGP
6.19
XLogP3
7.3
Consensus LogP
6.83
Log S (ESOL)
-6.8
Class (ESOL)
Insoluble
Log S (Ali)
-8.51
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)
-0.65
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
Customers Also Viewed
-
-
N-(4-(4-AMINO-3,5-THIAZOLYL)PHENYL)ETHANAMIDE
- CAS RN: 21674-96-4
- Product Code: SSC-104073
-
exo-8-Azabicyclo[3.2.1]octane-3-carbonitrile hydrochloride
- CAS RN: 216753-55-8
- Product Code: SSC-104095
-
-
-
AC-IEPD-PNA
- CAS RN: 216757-29-8
- Product Code: starshine_CAS216757-29-8
- Purity/Analytical method: >99.0%
![CAS 216753-55-8 exo-8-Azabicyclo[3.2.1]octane-3-carbonitrile hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/216753-55-8.gif)
