(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

C22H38O — CID 167489957

IUPAC(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
SMILESCC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4C[C@@H](C)C[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C22H38O/c1-5-22(23)11-10-21(4)16(14-22)6-7-17-18(21)8-9-20(3)13-15(2)12-19(17)20/h15-19,23H,5-14H2,1-4H3/t15-,16+,17-,18+,19+,20-,21+,22+/m1/s1
InChIKeyGKILYFAHTKUDRE-VFFDHWOVSA-N
MW318.55 g/mol
LogP5.81
Rot. Bonds1

About (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

(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 (PubChem CID 167489957) has the molecular formula C22H38O and a molecular weight of 318.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167489957
Molecular FormulaC22H38O
Molecular Weight318.55 g/mol
Exact Mass318.29
IUPAC Name(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
SMILESCC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4C[C@@H](C)C[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C22H38O/c1-5-22(23)11-10-21(4)16(14-22)6-7-17-18(21)8-9-20(3)13-15(2)12-19(17)20/h15-19,23H,5-14H2,1-4H3/t15-,16+,17-,18+,19+,20-,21+,22+/m1/s1
InChIKeyGKILYFAHTKUDRE-VFFDHWOVSA-N
XLogP5.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.55
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (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 with MolForge

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Related Compounds

3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 561925
(3S,5S,10S,13S)-3-ethyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 168879000
(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
1-[(3S,15S)-3-ethyl-3-hydroxy-10,13,15-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 167490504
(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,8R,9S,10S,13R,14S,15S,17R)-3-ethyl-17-[(2S)-1-iodopropan-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 167490533
(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
(5R,8R,9S,10S,13S,14S,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 11917288
(5R,8R,9R,10S,13R,14R,16R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 7829981
(3S,5R,8R,9S,10S,13S,14S,17R)-3-ethyl-10,13-dimethyl-17-(4,4,4-trifluoro-3-hydroxybutan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 146483236

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@]1(O)CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4C[C@@H](C)C[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of (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?
The InChIKey is GKILYFAHTKUDRE-VFFDHWOVSA-N. The full InChI is InChI=1S/C22H38O/c1-5-22(23)11-10-21(4)16(14-22)6-7-17-18(21)8-9-20(3)13-15(2)12-19(17)20/h15-19,23H,5-14H2,1-4H3/t15-,16+,17-,18+,19+,20-,21+,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 318.55 g/mol, XLogP of 5.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167489957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).