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Chemistry

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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

Phytosterols
A class of organic compounds known as STEROLS or STEROIDS derived from plants.
1 2D Structure

Phytosterols

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

11. Sterols, 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
2007-02-07
3 Chemical and Physical Properties
Molecular Weight 414.7 g/mol
Molecular Formula C29H50O
XLogP39.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Exact Mass414.386166214 g/mol
Monoisotopic Mass414.386166214 g/mol
Topological Polar Surface Area20.2 Ų
Heavy Atom Count30
Formal Charge0
Complexity634
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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18-Feb-2021
25-Sep-2024
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