Phytosterols

Synopsis, 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

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 Formula	C₂₉H₅₀O
Molecular Weight	414.7 g/mol
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 Å²
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