[(3S,5R,8R,9R,10S,13S,14S,17E)-17-ethylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate

C21H34O3S — CID 155385033

IUPAC[(3S,5R,8R,9R,10S,13S,14S,17E)-17-ethylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
SMILESC/C=C1\CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OS(C)(=O)=O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C21H34O3S/c1-4-15-6-10-20-19-8-5-14-13-16(24-25(3,22)23)7-9-17(14)18(19)11-12-21(15,20)2/h4,14,16-20H,5-13H2,1-3H3/b15-4+/t14-,16+,17+,18-,19-,20+,21-/m1/s1
InChIKeyPIXYDMBGDZWETG-OMPCHKTCSA-N
MW366.57 g/mol
LogP4.93
Rot. Bonds2

About [(3S,5R,8R,9R,10S,13S,14S,17E)-17-ethylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate

[(3S,5R,8R,9R,10S,13S,14S,17E)-17-ethylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate (PubChem CID 155385033) has the molecular formula C21H34O3S and a molecular weight of 366.57 g/mol. Its IUPAC name is [(3S,5R,8R,9R,10S,13S,14S,17E)-17-ethylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3S,5R,8R,9R,10S,13S,14S,17E)-17-ethylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
PubChem CID155385033
Molecular FormulaC21H34O3S
Molecular Weight366.57 g/mol
Exact Mass366.22
IUPAC Name[(3S,5R,8R,9R,10S,13S,14S,17E)-17-ethylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate
SMILESC/C=C1\CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OS(C)(=O)=O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C21H34O3S/c1-4-15-6-10-20-19-8-5-14-13-16(24-25(3,22)23)7-9-17(14)18(19)11-12-21(15,20)2/h4,14,16-20H,5-13H2,1-3H3/b15-4+/t14-,16+,17+,18-,19-,20+,21-/m1/s1
InChIKeyPIXYDMBGDZWETG-OMPCHKTCSA-N
XLogP4.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3S,5R,8R,9R,10S,13S,14S,17E)-17-ethylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate with MolForge

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Related Compounds

ethane;(17Z)-17-ethylidene-3,13-dimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 142612946
(17Z)-17-ethylidene-2,3,13-trimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 144966300
(5S,8R,9R,10S,13S,14R,17Z)-17-ethylidene-3,3-dimethoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 163970947
(5S,8R,9R,10S,13S,14S)-17-ethylidene-3,3-dimethoxy-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 158046176
sodium;(3S,5R,8R,9R,10S,13S,14S)-17-ethylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;hydride;(3S,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 161209856
(3S,5R,8R,10S,13S,17Z)-17-ethylidene-13-methyl-3-(trifluoromethyl)-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 171642582
(3S,5R,8R,9R,10S,13S,14S)-3-ethyl-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 158406878
[(3R,5R,8R,9S,10S,13S,14S)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 176732186
(17Z)-17-ethylidene-2,13-dimethyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 144732745
(3R,5R,8R,9R,13S,14S,17Z)-17-ethylidene-13-methylspiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-oxirane]
CID 144732573
(3R,10S,13S)-3-(difluoromethyl)-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 159039763
(3R,5R,8R,9R,10S,13S,14S,17E)-3-(difluoromethyl)-17-ethylidene-13-methyl-1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 86298012

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9R,10S,13S,14S,17E)-17-ethylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate?
The IUPAC name of [(3S,5R,8R,9R,10S,13S,14S,17E)-17-ethylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate (CID 155385033) is [(3S,5R,8R,9R,10S,13S,14S,17E)-17-ethylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate.
What is the SMILES notation for [(3S,5R,8R,9R,10S,13S,14S,17E)-17-ethylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate?
The canonical SMILES for [(3S,5R,8R,9R,10S,13S,14S,17E)-17-ethylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate is C/C=C1\CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OS(C)(=O)=O)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,5R,8R,9R,10S,13S,14S,17E)-17-ethylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate?
The InChIKey is PIXYDMBGDZWETG-OMPCHKTCSA-N. The full InChI is InChI=1S/C21H34O3S/c1-4-15-6-10-20-19-8-5-14-13-16(24-25(3,22)23)7-9-17(14)18(19)11-12-21(15,20)2/h4,14,16-20H,5-13H2,1-3H3/b15-4+/t14-,16+,17+,18-,19-,20+,21-/m1/s1.
What are the key properties of [(3S,5R,8R,9R,10S,13S,14S,17E)-17-ethylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate?
[(3S,5R,8R,9R,10S,13S,14S,17E)-17-ethylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate has a molecular weight of 366.57 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9R,10S,13S,14S,17E)-17-ethylidene-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] methanesulfonate is sourced from PubChem (CID 155385033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).