(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-[(E)-2-phenylethenyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C31H44O3 — CID 22856060

IUPAC(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-[(E)-2-phenylethenyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC1([C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@](O)(/C=C/c6ccccc6)CC[C@]5(C)[C@H]4CC[C@]23C)OCCO1
InChIInChI=1S/C31H44O3/c1-28-17-18-31(32,16-13-22-7-5-4-6-8-22)21-23(28)9-10-24-25-11-12-27(30(3)33-19-20-34-30)29(25,2)15-14-26(24)28/h4-8,13,16,23-27,32H,9-12,14-15,17-21H2,1-3H3/b16-13+/t23-,24-,25-,26-,27-,28-,29-,31+/m0/s1
InChIKeyWTEZWRYGHYZPCJ-FUWUDYMASA-N
MW464.69 g/mol
LogP6.85
Rot. Bonds3

About (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-[(E)-2-phenylethenyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-[(E)-2-phenylethenyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 22856060) has the molecular formula C31H44O3 and a molecular weight of 464.69 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-[(E)-2-phenylethenyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-[(E)-2-phenylethenyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID22856060
Molecular FormulaC31H44O3
Molecular Weight464.69 g/mol
Exact Mass464.33
IUPAC Name(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-[(E)-2-phenylethenyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC1([C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@](O)(/C=C/c6ccccc6)CC[C@]5(C)[C@H]4CC[C@]23C)OCCO1
InChIInChI=1S/C31H44O3/c1-28-17-18-31(32,16-13-22-7-5-4-6-8-22)21-23(28)9-10-24-25-11-12-27(30(3)33-19-20-34-30)29(25,2)15-14-26(24)28/h4-8,13,16,23-27,32H,9-12,14-15,17-21H2,1-3H3/b16-13+/t23-,24-,25-,26-,27-,28-,29-,31+/m0/s1
InChIKeyWTEZWRYGHYZPCJ-FUWUDYMASA-N
XLogP6.85
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-[(E)-2-phenylethenyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3R,5S,8R,9S,10S,13S,14S,17S)-3-[2-(benzenesulfinyl)ethyl]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 11038571
2-[(9S,10S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-1,3-dioxolane
CID 142116104
(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 99566094
(5S,8R,9R,10S,11S,13R,14R,17R)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-ol
CID 124900484
(5R,8S,9S,10S,11S,13S,14R,17R)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-ol
CID 124898302
2-[(3R,5R,10S,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 66797985
2-[(3S,5R,10S,13S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]propanoic acid
CID 66798004
[(5S,8S,9R,10S,13S,14R,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate
CID 124867071
[(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate
CID 124905894
(5R,8S,9S,10S,11R,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol
CID 99574349
(5S,8R,9R,10R,13R,14S,17S)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 7052586
(3R,5R,8S,9R,10S,11R,13S,14R,17R)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 125034501

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-[(E)-2-phenylethenyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-[(E)-2-phenylethenyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 22856060) is (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-[(E)-2-phenylethenyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-[(E)-2-phenylethenyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-[(E)-2-phenylethenyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CC1([C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@](O)(/C=C/c6ccccc6)CC[C@]5(C)[C@H]4CC[C@]23C)OCCO1.
What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-[(E)-2-phenylethenyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is WTEZWRYGHYZPCJ-FUWUDYMASA-N. The full InChI is InChI=1S/C31H44O3/c1-28-17-18-31(32,16-13-22-7-5-4-6-8-22)21-23(28)9-10-24-25-11-12-27(30(3)33-19-20-34-30)29(25,2)15-14-26(24)28/h4-8,13,16,23-27,32H,9-12,14-15,17-21H2,1-3H3/b16-13+/t23-,24-,25-,26-,27-,28-,29-,31+/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-[(E)-2-phenylethenyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-[(E)-2-phenylethenyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 464.69 g/mol, XLogP of 6.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-3-[(E)-2-phenylethenyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 22856060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).