(3R,5R,8R,9S,10S,13R,14S)-10-ethyl-17-(1-hydroxyethyl)-3,13,14-trimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C24H42O2 — CID 170287580

IUPAC(3R,5R,8R,9S,10S,13R,14S)-10-ethyl-17-(1-hydroxyethyl)-3,13,14-trimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(C)O)CC[C@@]12C
InChIInChI=1S/C24H42O2/c1-6-24-14-13-21(3,26)15-17(24)7-8-19-20(24)10-12-22(4)18(16(2)25)9-11-23(19,22)5/h16-20,25-26H,6-15H2,1-5H3/t16?,17-,18?,19-,20+,21-,22-,23+,24+/m1/s1
InChIKeyZFBWNGRVZLVJPE-YTEHVWMCSA-N
MW362.60 g/mol
LogP5.56
Rot. Bonds2

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

(3R,5R,8R,9S,10S,13R,14S)-10-ethyl-17-(1-hydroxyethyl)-3,13,14-trimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 170287580) has the molecular formula C24H42O2 and a molecular weight of 362.60 g/mol. Its IUPAC name is (3R,5R,8R,9S,10S,13R,14S)-10-ethyl-17-(1-hydroxyethyl)-3,13,14-trimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5R,8R,9S,10S,13R,14S)-10-ethyl-17-(1-hydroxyethyl)-3,13,14-trimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID170287580
Molecular FormulaC24H42O2
Molecular Weight362.60 g/mol
Exact Mass362.32
IUPAC Name(3R,5R,8R,9S,10S,13R,14S)-10-ethyl-17-(1-hydroxyethyl)-3,13,14-trimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(C)O)CC[C@@]12C
InChIInChI=1S/C24H42O2/c1-6-24-14-13-21(3,26)15-17(24)7-8-19-20(24)10-12-22(4)18(16(2)25)9-11-23(19,22)5/h16-20,25-26H,6-15H2,1-5H3/t16?,17-,18?,19-,20+,21-,22-,23+,24+/m1/s1
InChIKeyZFBWNGRVZLVJPE-YTEHVWMCSA-N
XLogP5.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

(3R,5R,8S,9S,10S,13S,14S,17R)-17-(1-bromopropan-2-yl)-10-ethyl-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 146659863
10-(ethoxymethyl)-17-(1-hydroxyethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123227217
(3R,5S,8S,10S,13S,17S)-10-ethyl-17-(1-hydroxyethyl)-3-(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 142612868
CID 159755422
CID 159755422
1-(13-ethyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanol
CID 171642602
(3R,5S,8S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 146522397
1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(triazol-2-yl)ethanone
CID 122471550
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R,5S)-5-methylheptan-2-yl]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 163001612
[(3S,5S,8R,9S,10R,13R,14S,17S)-14-hydroxy-17-(1-hydroxyethyl)-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 70616158
(3S,5S,8R,9S,10R,13R,14S,15S,17S)-15-bromo-17-[(1S)-1-hydroxyethyl]-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 22803782
(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
1-[(3R,5S,8S,9S,10S,13S,14S,17S)-10-ethyl-3-hydroxy-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(3-methylpyrazol-1-yl)ethanone
CID 122471553

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8R,9S,10S,13R,14S)-10-ethyl-17-(1-hydroxyethyl)-3,13,14-trimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5R,8R,9S,10S,13R,14S)-10-ethyl-17-(1-hydroxyethyl)-3,13,14-trimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 170287580) is (3R,5R,8R,9S,10S,13R,14S)-10-ethyl-17-(1-hydroxyethyl)-3,13,14-trimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5R,8R,9S,10S,13R,14S)-10-ethyl-17-(1-hydroxyethyl)-3,13,14-trimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5R,8R,9S,10S,13R,14S)-10-ethyl-17-(1-hydroxyethyl)-3,13,14-trimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC[C@]12CC[C@@](C)(O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(C)O)CC[C@@]12C.
What is the InChIKey of (3R,5R,8R,9S,10S,13R,14S)-10-ethyl-17-(1-hydroxyethyl)-3,13,14-trimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is ZFBWNGRVZLVJPE-YTEHVWMCSA-N. The full InChI is InChI=1S/C24H42O2/c1-6-24-14-13-21(3,26)15-17(24)7-8-19-20(24)10-12-22(4)18(16(2)25)9-11-23(19,22)5/h16-20,25-26H,6-15H2,1-5H3/t16?,17-,18?,19-,20+,21-,22-,23+,24+/m1/s1.
What are the key properties of (3R,5R,8R,9S,10S,13R,14S)-10-ethyl-17-(1-hydroxyethyl)-3,13,14-trimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,5R,8R,9S,10S,13R,14S)-10-ethyl-17-(1-hydroxyethyl)-3,13,14-trimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 362.60 g/mol, XLogP of 5.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8R,9S,10S,13R,14S)-10-ethyl-17-(1-hydroxyethyl)-3,13,14-trimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 170287580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).