(3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C28H50O — CID 154792784

IUPAC(3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)CCCC(C)C1CCC2C3CC[C@H]4C[C@@](C)(O)CCC4(C)C3CCC12C
InChIInChI=1S/C28H50O/c1-19(2)8-7-9-20(3)23-12-13-24-22-11-10-21-18-26(4,29)16-17-27(21,5)25(22)14-15-28(23,24)6/h19-25,29H,7-18H2,1-6H3/t20?,21-,22?,23?,24?,25?,26-,27?,28?/m0/s1
InChIKeyOSPYNJYSTBNWEX-HPHSSFRFSA-N
MW402.71 g/mol
LogP7.86
Rot. Bonds5

About (3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 154792784) has the molecular formula C28H50O and a molecular weight of 402.71 g/mol. Its IUPAC name is (3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-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)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID154792784
Molecular FormulaC28H50O
Molecular Weight402.71 g/mol
Exact Mass402.39
IUPAC Name(3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)CCCC(C)C1CCC2C3CC[C@H]4C[C@@](C)(O)CCC4(C)C3CCC12C
InChIInChI=1S/C28H50O/c1-19(2)8-7-9-20(3)23-12-13-24-22-11-10-21-18-26(4,29)16-17-27(21,5)25(22)14-15-28(23,24)6/h19-25,29H,7-18H2,1-6H3/t20?,21-,22?,23?,24?,25?,26-,27?,28?/m0/s1
InChIKeyOSPYNJYSTBNWEX-HPHSSFRFSA-N
XLogP7.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.71
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-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

(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,1'-cyclopropane]
CID 10597040
(8R,9S,10S,13R,14S,17R)-3,3,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 154572986
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-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 22950348
(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 170909497
(3S,5S,8R,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-7,7,7-trifluoroheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 135212305
(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
CID 10795461
CID 10795461
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
(3R,8R,9S,10S,13R,14S,17R)-3-[(1-hydroxycyclohexyl)methyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 101046434
2-[(5S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetonitrile
CID 10137380
(5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(methylsulfinylmethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 10183329
(3R,5S,8R,9S,10S,13R,14S,17R)-3-[2-(iodoniacycloprop-2-yl)ethyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 10437954

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-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)-3,10,13-trimethyl-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 154792784) is (3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-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)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-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)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CC(C)CCCC(C)C1CCC2C3CC[C@H]4C[C@@](C)(O)CCC4(C)C3CCC12C.
What is the InChIKey of (3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is OSPYNJYSTBNWEX-HPHSSFRFSA-N. The full InChI is InChI=1S/C28H50O/c1-19(2)8-7-9-20(3)23-12-13-24-22-11-10-21-18-26(4,29)16-17-27(21,5)25(22)14-15-28(23,24)6/h19-25,29H,7-18H2,1-6H3/t20?,21-,22?,23?,24?,25?,26-,27?,28?/m0/s1.
What are the key properties of (3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 402.71 g/mol, XLogP of 7.86, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 154792784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).