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

C28H50O2 — CID 134451674

IUPAC(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC[C@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(O)C(C)C)CC[C@@H]32)C1
InChIInChI=1S/C28H50O2/c1-6-28(30)16-14-21-20(17-28)8-9-23-22(21)13-15-27(5)24(10-11-25(23)27)19(4)7-12-26(29)18(2)3/h18-26,29-30H,6-17H2,1-5H3/t19-,20+,21+,22-,23-,24-,25+,26?,27-,28+/m1/s1
InChIKeyBDESKOKFNAGOOM-DMJTZGCOSA-N
MW418.71 g/mol
LogP6.83
Rot. Bonds6

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

(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 134451674) has the molecular formula C28H50O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is (3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID134451674
Molecular FormulaC28H50O2
Molecular Weight418.71 g/mol
Exact Mass418.38
IUPAC Name(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC[C@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(O)C(C)C)CC[C@@H]32)C1
InChIInChI=1S/C28H50O2/c1-6-28(30)16-14-21-20(17-28)8-9-23-22(21)13-15-27(5)24(10-11-25(23)27)19(4)7-12-26(29)18(2)3/h18-26,29-30H,6-17H2,1-5H3/t19-,20+,21+,22-,23-,24-,25+,26?,27-,28+/m1/s1
InChIKeyBDESKOKFNAGOOM-DMJTZGCOSA-N
XLogP6.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.71
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

(3S,5S,8R,9R,10S,13S,14S,17R)-3-ethyl-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134455069
(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-hexan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,5S,8R,9R,10S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162264900
[(6R)-6-[(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] benzoate
CID 139401182
(3R,5S,8R,9R,10S,13S,14S,17R)-3-ethyl-13-methyl-17-[(2R)-1-(5-methyltetrazol-2-yl)propan-2-yl]-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146628610
(3R,5S,9R,13S,14S)-3-(ethoxymethyl)-17-(1-hydroxypropan-2-yl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163521426
6-[(8R,9S,10S,13R,14S,17R)-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-methylheptan-3-ol
CID 175525620
(3S,5S,8S,9S,10S,13R,14R,17R)-3-ethyl-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-10-methyl-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 167490325
(3S,5S,10S,13R,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10-methyl-2,4,5,6,7,8,9,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 167490344
(3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-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 135209405
(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146659382
(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-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 135212131
(3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-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 170101122

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 134451674) is (3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC[C@]1(O)CC[C@H]2[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(O)C(C)C)CC[C@@H]32)C1.
What is the InChIKey of (3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is BDESKOKFNAGOOM-DMJTZGCOSA-N. The full InChI is InChI=1S/C28H50O2/c1-6-28(30)16-14-21-20(17-28)8-9-23-22(21)13-15-27(5)24(10-11-25(23)27)19(4)7-12-26(29)18(2)3/h18-26,29-30H,6-17H2,1-5H3/t19-,20+,21+,22-,23-,24-,25+,26?,27-,28+/m1/s1.
What are the key properties of (3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 418.71 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 134451674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).