Also known as:
68441-03-2, (3s,8s,9s,10r,13r,17r)-17-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol, Steroids, hydroxy, ethoxylated, 949109-75-5, Ac-13728, (3s,8s,9s,10r,13r,17r)-17-((2r,5r)-5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-ol
Molecular Formula
C29H50O
Molecular Weight
414.7 g/mol
InChI Key
KZJWDPNRJALLNS-ICLVQLPZSA-N
A class of organic compounds known as STEROLS or STEROIDS derived from plants.
2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(3S,8S,9S,10R,13R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
2.1.2 InChI
InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26?,27+,28+,29-/m1/s1
2.1.3 InChI Key
KZJWDPNRJALLNS-ICLVQLPZSA-N
2.1.4 Canonical SMILES
CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(C)C
2.1.5 Isomeric SMILES
CC[C@H](CC[C@@H](C)[C@H]1CCC2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
2.2 Synonyms
2.2.1 MeSH Synonyms
1. Phytosteroid
2. Phytosteroids
3. Phytosterol
4. Plant Steroid
5. Plant Steroids
6. Plant Sterol
7. Plant Sterols
8. Steroid, Plant
9. Steroids, Plant
10. Sterol, Plant
2.2.2 Depositor-Supplied Synonyms
1. 68441-03-2
2. (3s,8s,9s,10r,13r,17r)-17-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol
3. Steroids, Hydroxy, Ethoxylated
4. 949109-75-5
5. Ac-13728
6. (3s,8s,9s,10r,13r,17r)-17-((2r,5r)-5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-ol
2.3 Create Date
3 Chemical and Physical Properties
| Molecular Weight |
414.7 g/mol |
| Molecular Formula |
C29H50O
|
| XLogP3 | 9.3 |
|---|
| Hydrogen Bond Donor Count | 1 |
|---|
| Hydrogen Bond Acceptor Count | 1 |
|---|
| Rotatable Bond Count | 6 |
|---|
| Exact Mass | 414.386166214 g/mol |
|---|
| Monoisotopic Mass | 414.386166214 g/mol |
|---|
| Topological Polar Surface Area | 20.2 Ų |
|---|
| Heavy Atom Count | 30 |
|---|
| Formal Charge | 0 |
|---|
| Complexity | 634 |
|---|
| Isotope Atom Count | 0 |
|---|
| Defined Atom Stereocenter Count | 8 |
|---|
| Undefined Atom Stereocenter Count | 1 |
|---|
| Defined Bond Stereocenter Count | 0 |
|---|
| Undefined Bond Stereocenter Count | 0 |
|---|
| Covalently Bonded Unit Count | 1 |
|---|
