2-(1,2-dicarboxyethylsulfanyl)butanedioic acid;17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C37H58O9S — CID 5474979

IUPAC2-(1,2-dicarboxyethylsulfanyl)butanedioic acid;17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCCC(/C=C/C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C.O=C(O)CC(SC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C29H48O.C8H10O8S/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;9-5(10)1-3(7(13)14)17-4(8(15)16)2-6(11)12/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3;3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/b9-8+;
InChIKeyNAHHDAOJYFEFQO-HRNDJLQDSA-N
MW678.93 g/mol
LogP7.38
Rot. Bonds13

About 2-(1,2-dicarboxyethylsulfanyl)butanedioic acid;17-[(E)-5-ethyl-6-methylhept-3-en-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-dicarboxyethylsulfanyl)butanedioic acid;17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 5474979) has the molecular formula C37H58O9S and a molecular weight of 678.93 g/mol. Its IUPAC name is 2-(1,2-dicarboxyethylsulfanyl)butanedioic acid;17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name2-(1,2-dicarboxyethylsulfanyl)butanedioic acid;17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID5474979
Molecular FormulaC37H58O9S
Molecular Weight678.93 g/mol
Exact Mass678.38
IUPAC Name2-(1,2-dicarboxyethylsulfanyl)butanedioic acid;17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCCC(/C=C/C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C.O=C(O)CC(SC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C29H48O.C8H10O8S/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;9-5(10)1-3(7(13)14)17-4(8(15)16)2-6(11)12/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3;3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/b9-8+;
InChIKeyNAHHDAOJYFEFQO-HRNDJLQDSA-N
XLogP7.38
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.93
LogP ≤ 57.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(1,2-dicarboxyethylsulfanyl)butanedioic acid;17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3R,8S,9S,10R,13R,14S,17S)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 122412524
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10916643
(3S,8R,9S,10R,13R,14R,17R)-17-[(E,2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124917090
(8S,9R,10R,13R,14R,17S)-17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129316849
2-[[(3S,10R,13R,17R)-17-[(E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid
CID 11442792
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-5-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 100961500
[(3S,10R,13R,17R)-17-[(Z,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11641056
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 12945161
[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 5363284
(9S)-17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142211604
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 5283660
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102504580

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dicarboxyethylsulfanyl)butanedioic acid;17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of 2-(1,2-dicarboxyethylsulfanyl)butanedioic acid;17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 5474979) is 2-(1,2-dicarboxyethylsulfanyl)butanedioic acid;17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for 2-(1,2-dicarboxyethylsulfanyl)butanedioic acid;17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for 2-(1,2-dicarboxyethylsulfanyl)butanedioic acid;17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CCC(/C=C/C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C.O=C(O)CC(SC(CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-(1,2-dicarboxyethylsulfanyl)butanedioic acid;17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is NAHHDAOJYFEFQO-HRNDJLQDSA-N. The full InChI is InChI=1S/C29H48O.C8H10O8S/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;9-5(10)1-3(7(13)14)17-4(8(15)16)2-6(11)12/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3;3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/b9-8+;.
What are the key properties of 2-(1,2-dicarboxyethylsulfanyl)butanedioic acid;17-[(E)-5-ethyl-6-methylhept-3-en-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-dicarboxyethylsulfanyl)butanedioic acid;17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 678.93 g/mol, XLogP of 7.38, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dicarboxyethylsulfanyl)butanedioic acid;17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 5474979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).