(3S,8R,10S,13R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;molecular hydrogen;propane

C32H68O2 — CID 172574902

IUPAC(3S,8R,10S,13R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;molecular hydrogen;propane
SMILESCCC.CC[C@]1(O)CC[C@@]2(C)C(CC[C@@H]3C2CC[C@@]2(C)C3CCC2[C@H](C)CCCC(C)(C)O)C1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C29H52O2.C3H8.4H2/c1-7-29(31)18-17-27(5)21(19-29)10-11-22-24-13-12-23(28(24,6)16-14-25(22)27)20(2)9-8-15-26(3,4)30;1-3-2;;;;/h20-25,30-31H,7-19H2,1-6H3;3H2,1-2H3;4*1H/t20-,21?,22+,23?,24?,25?,27+,28-,29+;;;;;/m1...../s1
InChIKeyMDIROTVSKAOUJZ-DKCGPDJLSA-N
MW484.89 g/mol
LogP9.76
Rot. Bonds6

About (3S,8R,10S,13R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;molecular hydrogen;propane

(3S,8R,10S,13R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;molecular hydrogen;propane (PubChem CID 172574902) has the molecular formula C32H68O2 and a molecular weight of 484.89 g/mol. Its IUPAC name is (3S,8R,10S,13R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;molecular hydrogen;propane.

Molecular Properties

Compound Name(3S,8R,10S,13R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;molecular hydrogen;propane
PubChem CID172574902
Molecular FormulaC32H68O2
Molecular Weight484.89 g/mol
Exact Mass484.52
IUPAC Name(3S,8R,10S,13R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;molecular hydrogen;propane
SMILESCCC.CC[C@]1(O)CC[C@@]2(C)C(CC[C@@H]3C2CC[C@@]2(C)C3CCC2[C@H](C)CCCC(C)(C)O)C1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C29H52O2.C3H8.4H2/c1-7-29(31)18-17-27(5)21(19-29)10-11-22-24-13-12-23(28(24,6)16-14-25(22)27)20(2)9-8-15-26(3,4)30;1-3-2;;;;/h20-25,30-31H,7-19H2,1-6H3;3H2,1-2H3;4*1H/t20-,21?,22+,23?,24?,25?,27+,28-,29+;;;;;/m1...../s1
InChIKeyMDIROTVSKAOUJZ-DKCGPDJLSA-N
XLogP9.76
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.89
LogP ≤ 59.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,8R,10S,13R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;molecular hydrogen;propane with MolForge

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Related Compounds

(3S,5S,9S,13R,14S,17R)-3-ethyl-17-[(3R)-7-hydroxy-7-methyloctan-3-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 167490506
(3S,5S,9S,10S,13R,14S,15R,17R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 167490449
(3R,5S,10S,13R,17R)-3-(fluoromethyl)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 89434221
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451625
(3S,5S,10S,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 71509104
(3R,5R,8R,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 146660049
(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R)-4-(4-fluoro-1-hydroxy-4-methylcyclohexyl)butan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 158627759
(3S,5S,8R,9S,10S,13R,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 176746853
(1S,2S,5R,8S,11R,12S,15R,16R)-5-ethyl-2,16-dimethyl-15-[(2R,5R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]tetracyclo[9.7.0.02,8.012,16]octadecan-5-ol
CID 167490583
3-butyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154792806
(7R)-7-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyloctan-3-ol
CID 142116135
(3S,5S,8R,9S,10S,13R,14S)-17-[(2R)-5-hydroxy-5-methylnonan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 170189064

Frequently Asked Questions

What is the IUPAC name of (3S,8R,10S,13R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;molecular hydrogen;propane?
The IUPAC name of (3S,8R,10S,13R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;molecular hydrogen;propane (CID 172574902) is (3S,8R,10S,13R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;molecular hydrogen;propane.
What is the SMILES notation for (3S,8R,10S,13R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;molecular hydrogen;propane?
The canonical SMILES for (3S,8R,10S,13R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;molecular hydrogen;propane is CCC.CC[C@]1(O)CC[C@@]2(C)C(CC[C@@H]3C2CC[C@@]2(C)C3CCC2[C@H](C)CCCC(C)(C)O)C1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of (3S,8R,10S,13R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;molecular hydrogen;propane?
The InChIKey is MDIROTVSKAOUJZ-DKCGPDJLSA-N. The full InChI is InChI=1S/C29H52O2.C3H8.4H2/c1-7-29(31)18-17-27(5)21(19-29)10-11-22-24-13-12-23(28(24,6)16-14-25(22)27)20(2)9-8-15-26(3,4)30;1-3-2;;;;/h20-25,30-31H,7-19H2,1-6H3;3H2,1-2H3;4*1H/t20-,21?,22+,23?,24?,25?,27+,28-,29+;;;;;/m1...../s1.
What are the key properties of (3S,8R,10S,13R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;molecular hydrogen;propane?
(3S,8R,10S,13R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;molecular hydrogen;propane has a molecular weight of 484.89 g/mol, XLogP of 9.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,10S,13R)-3-ethyl-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol;molecular hydrogen;propane is sourced from PubChem (CID 172574902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).