(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

C28H50O2 — CID 167490344

IUPAC(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
SMILESCC[C@]1(O)CC[C@]2(C)C3CC[C@H]4C(CC[C@@H]4[C@H](C)CC[C@H](O)C(C)C)C3CC[C@H]2C1
InChIInChI=1S/C28H50O2/c1-6-28(30)16-15-27(5)20(17-28)8-9-24-23-11-10-21(22(23)12-13-25(24)27)19(4)7-14-26(29)18(2)3/h18-26,29-30H,6-17H2,1-5H3/t19-,20+,21-,22-,23?,24?,25?,26+,27+,28+/m1/s1
InChIKeyPMVREHLHOMTDGP-OSUHVRFVSA-N
MW418.71 g/mol
LogP6.83
Rot. Bonds6

About (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

(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 (PubChem CID 167490344) has the molecular formula C28H50O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167490344
Molecular FormulaC28H50O2
Molecular Weight418.71 g/mol
Exact Mass418.38
IUPAC Name(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
SMILESCC[C@]1(O)CC[C@]2(C)C3CC[C@H]4C(CC[C@@H]4[C@H](C)CC[C@H](O)C(C)C)C3CC[C@H]2C1
InChIInChI=1S/C28H50O2/c1-6-28(30)16-15-27(5)20(17-28)8-9-24-23-11-10-21(22(23)12-13-25(24)27)19(4)7-14-26(29)18(2)3/h18-26,29-30H,6-17H2,1-5H3/t19-,20+,21-,22-,23?,24?,25?,26+,27+,28+/m1/s1
InChIKeyPMVREHLHOMTDGP-OSUHVRFVSA-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,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 with MolForge

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Related Compounds

(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,8R,9S,10S,13S,14S,17R)-3-ethyl-17-[(2S,3R)-3-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
CID 134455113
(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
(3S)-3-ethyl-17-[(2S)-3-hydroxy-4-methylpentan-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 167251740
(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,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
(3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1R,2S)-1-cyclopropyl-1-hydroxypropan-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 171642816
(3S,5S,8S,9S,10S,13R,14S,16R)-3-ethyl-10,13,16-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 167489957
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
ethyl acetate;(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,5R,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-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;(3S,5S,8R,9S,10S,13R,14S,17R)-3-ethyl-17-[(2R,5S)-5-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
CID 159321026
(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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@]1(O)CC[C@]2(C)C3CC[C@H]4C(CC[C@@H]4[C@H](C)CC[C@H](O)C(C)C)C3CC[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is PMVREHLHOMTDGP-OSUHVRFVSA-N. The full InChI is InChI=1S/C28H50O2/c1-6-28(30)16-15-27(5)20(17-28)8-9-24-23-11-10-21(22(23)12-13-25(24)27)19(4)7-14-26(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,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?
(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 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,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 is sourced from PubChem (CID 167490344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).