(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

C31H46O4S — CID 11038571

IUPAC(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
SMILESCC1([C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@](O)(CCS(=O)c6ccccc6)CC[C@]5(C)[C@H]4CC[C@]23C)OCCO1
InChIInChI=1S/C31H46O4S/c1-28-15-16-31(32,17-20-36(33)23-7-5-4-6-8-23)21-22(28)9-10-24-25-11-12-27(30(3)34-18-19-35-30)29(25,2)14-13-26(24)28/h4-8,22,24-27,32H,9-21H2,1-3H3/t22-,24-,25-,26-,27-,28-,29-,31-,36?/m0/s1
InChIKeyIYAAOPUPNBZJBL-OSNGZSKPSA-N
MW514.77 g/mol
LogP6.34
Rot. Bonds5

About (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

(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 (PubChem CID 11038571) has the molecular formula C31H46O4S and a molecular weight of 514.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11038571
Molecular FormulaC31H46O4S
Molecular Weight514.77 g/mol
Exact Mass514.31
IUPAC Name(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
SMILESCC1([C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@](O)(CCS(=O)c6ccccc6)CC[C@]5(C)[C@H]4CC[C@]23C)OCCO1
InChIInChI=1S/C31H46O4S/c1-28-15-16-31(32,17-20-36(33)23-7-5-4-6-8-23)21-22(28)9-10-24-25-11-12-27(30(3)34-18-19-35-30)29(25,2)14-13-26(24)28/h4-8,22,24-27,32H,9-21H2,1-3H3/t22-,24-,25-,26-,27-,28-,29-,31-,36?/m0/s1
InChIKeyIYAAOPUPNBZJBL-OSNGZSKPSA-N
XLogP6.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.77
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(2-phenylethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10740933
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10597607
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-[(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
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
1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(phenylmethoxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 68946835
(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
(3'R,8'R,9'S,10'S,13'S,14'S)-3'-(3-hydroxypropyl)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-ol
CID 11315355
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-(bromomethyl)-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 70062184
(3R,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-3-propyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 155350024
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1([C@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@](O)(CCS(=O)c6ccccc6)CC[C@]5(C)[C@H]4CC[C@]23C)OCCO1.
What is the InChIKey of (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?
The InChIKey is IYAAOPUPNBZJBL-OSNGZSKPSA-N. The full InChI is InChI=1S/C31H46O4S/c1-28-15-16-31(32,17-20-36(33)23-7-5-4-6-8-23)21-22(28)9-10-24-25-11-12-27(30(3)34-18-19-35-30)29(25,2)14-13-26(24)28/h4-8,22,24-27,32H,9-21H2,1-3H3/t22-,24-,25-,26-,27-,28-,29-,31-,36?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 514.77 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11038571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).