6-ethyl-17-(4-ethyl-4,6,6-trimethyl-7-methylsulfonylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol

C34H62O5S — CID 91216823

IUPAC6-ethyl-17-(4-ethyl-4,6,6-trimethyl-7-methylsulfonylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
SMILESCCC1C(O)C2C(CC(O)C3(C)C(C(C)CC(C)(CC)CC(C)(C)CS(C)(=O)=O)CCC23)C2(C)CCC(O)CC12
InChIInChI=1S/C34H62O5S/c1-10-23-26-16-22(35)14-15-33(26,7)27-17-28(36)34(8)24(12-13-25(34)29(27)30(23)37)21(3)18-32(6,11-2)19-31(4,5)20-40(9,38)39/h21-30,35-37H,10-20H2,1-9H3
InChIKeyMGBYAYXIAOZFLA-UHFFFAOYSA-N
MW582.93 g/mol
LogP6.49
Rot. Bonds9

About 6-ethyl-17-(4-ethyl-4,6,6-trimethyl-7-methylsulfonylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol

6-ethyl-17-(4-ethyl-4,6,6-trimethyl-7-methylsulfonylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol (PubChem CID 91216823) has the molecular formula C34H62O5S and a molecular weight of 582.93 g/mol. Its IUPAC name is 6-ethyl-17-(4-ethyl-4,6,6-trimethyl-7-methylsulfonylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol.

Molecular Properties

Compound Name6-ethyl-17-(4-ethyl-4,6,6-trimethyl-7-methylsulfonylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
PubChem CID91216823
Molecular FormulaC34H62O5S
Molecular Weight582.93 g/mol
Exact Mass582.43
IUPAC Name6-ethyl-17-(4-ethyl-4,6,6-trimethyl-7-methylsulfonylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
SMILESCCC1C(O)C2C(CC(O)C3(C)C(C(C)CC(C)(CC)CC(C)(C)CS(C)(=O)=O)CCC23)C2(C)CCC(O)CC12
InChIInChI=1S/C34H62O5S/c1-10-23-26-16-22(35)14-15-33(26,7)27-17-28(36)34(8)24(12-13-25(34)29(27)30(23)37)21(3)18-32(6,11-2)19-31(4,5)20-40(9,38)39/h21-30,35-37H,10-20H2,1-9H3
InChIKeyMGBYAYXIAOZFLA-UHFFFAOYSA-N
XLogP6.49
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.93
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-ethyl-17-(4-ethyl-4,6,6-trimethyl-7-methylsulfonylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol with MolForge

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Related Compounds

(3R,5S,6R,7R,8R,10S,12S,13R,17R)-6-ethyl-17-[(2R)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 160857940
sodium [(3R)-3-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] sulfate
CID 74221781
2-[[(4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-propan-2-ylamino]ethanesulfonate
CID 172517909
(2S,4R)-4-[(3R,5S,6R,7R,8R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-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-fluoropentanoic acid
CID 139318060
(2S,4R)-4-[(3R,5S,6R,7R,8R,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-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-(fluoromethyl)pentanoic acid
CID 159821545
(2R,4R)-4-[(3R,5S,6R,7R,8R,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-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-(fluoromethyl)pentanoic acid
CID 159821547
2-[4-(6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl-propan-2-ylamino]ethanesulfonic acid
CID 172517465
(2R)-2-[[(4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propane-1-sulfonic acid
CID 172517689
2-[4-(6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methylbutane-1-sulfonic acid
CID 172517449
2-[[(4S)-4-[(3R,5S,6R,7R,10S,12S,13R,17R)-6-ethyl-3,7,12-trihydroxy-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-methylpentanoyl]amino]acetic acid
CID 46219481
(2R)-2-[[(4R)-4-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-4-methylpentane-1-sulfonate
CID 172517845
(3R,5S,6R,10S,12S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R,4S)-4-methyl-5-(2H-tetrazol-5-yl)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 157163331

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-17-(4-ethyl-4,6,6-trimethyl-7-methylsulfonylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol?
The IUPAC name of 6-ethyl-17-(4-ethyl-4,6,6-trimethyl-7-methylsulfonylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol (CID 91216823) is 6-ethyl-17-(4-ethyl-4,6,6-trimethyl-7-methylsulfonylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol.
What is the SMILES notation for 6-ethyl-17-(4-ethyl-4,6,6-trimethyl-7-methylsulfonylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol?
The canonical SMILES for 6-ethyl-17-(4-ethyl-4,6,6-trimethyl-7-methylsulfonylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol is CCC1C(O)C2C(CC(O)C3(C)C(C(C)CC(C)(CC)CC(C)(C)CS(C)(=O)=O)CCC23)C2(C)CCC(O)CC12.
What is the InChIKey of 6-ethyl-17-(4-ethyl-4,6,6-trimethyl-7-methylsulfonylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol?
The InChIKey is MGBYAYXIAOZFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62O5S/c1-10-23-26-16-22(35)14-15-33(26,7)27-17-28(36)34(8)24(12-13-25(34)29(27)30(23)37)21(3)18-32(6,11-2)19-31(4,5)20-40(9,38)39/h21-30,35-37H,10-20H2,1-9H3.
What are the key properties of 6-ethyl-17-(4-ethyl-4,6,6-trimethyl-7-methylsulfonylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol?
6-ethyl-17-(4-ethyl-4,6,6-trimethyl-7-methylsulfonylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol has a molecular weight of 582.93 g/mol, XLogP of 6.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-17-(4-ethyl-4,6,6-trimethyl-7-methylsulfonylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol is sourced from PubChem (CID 91216823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).