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

C28H50O2 — CID 138604516

IUPAC(3S,5S,8S,9S,10S,13R,14S,17S)-17-(4-hydroxy-4,5-dimethylhexyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)C(C)(O)CCC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H50O2/c1-19(2)28(6,30)14-7-8-20-10-12-23-22-11-9-21-18-25(3,29)16-17-27(21,5)24(22)13-15-26(20,23)4/h19-24,29-30H,7-18H2,1-6H3/t20-,21-,22-,23-,24-,25-,26+,27-,28?/m0/s1
InChIKeyFZPJKRRTVDKPCJ-OYNYEXACSA-N
MW418.71 g/mol
LogP6.97
Rot. Bonds5

About (3S,5S,8S,9S,10S,13R,14S,17S)-17-(4-hydroxy-4,5-dimethylhexyl)-3,10,13-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,17S)-17-(4-hydroxy-4,5-dimethylhexyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 138604516) has the molecular formula C28H50O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is (3S,5S,8S,9S,10S,13R,14S,17S)-17-(4-hydroxy-4,5-dimethylhexyl)-3,10,13-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,17S)-17-(4-hydroxy-4,5-dimethylhexyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID138604516
Molecular FormulaC28H50O2
Molecular Weight418.71 g/mol
Exact Mass418.38
IUPAC Name(3S,5S,8S,9S,10S,13R,14S,17S)-17-(4-hydroxy-4,5-dimethylhexyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)C(C)(O)CCC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H50O2/c1-19(2)28(6,30)14-7-8-20-10-12-23-22-11-9-21-18-25(3,29)16-17-27(21,5)24(22)13-15-26(20,23)4/h19-24,29-30H,7-18H2,1-6H3/t20-,21-,22-,23-,24-,25-,26+,27-,28?/m0/s1
InChIKeyFZPJKRRTVDKPCJ-OYNYEXACSA-N
XLogP6.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.71
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,5S,8S,9S,10S,13R,14S,17S)-17-(4-hydroxy-4,5-dimethylhexyl)-3,10,13-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

17-(4-hydroxy-4,5-dimethylhexyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123144288
(3S,8S,10S,13R,17S)-17-(4-hydroxy-4-methylhexyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 144728847
(3S,5S,8R,9S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-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 154030832
(3S,17S)-3,10,13-trimethyl-17-[(4S)-4-methylheptyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 166170906
(3S,14S)-3,10,13-trimethyl-17-(4-methylhex-5-enyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 144728627
5-(3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentan-2-one
CID 123786888
(3S,10S)-17-(5-hydroxyoct-7-enyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 138510907
(3S,5S,10S,13R,17R)-3,10,13-trimethyl-17-(4,4,4-trifluoro-3-methoxybutyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 166720412
(5S,8S,9S,10S,13R,14S,17S)-17-butyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol
CID 67720240
(3S)-17-(5,5-dimethylhexyl)-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 170249359
3,10,13-trimethyl-17-(6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 123574838
(4R,7R)-7-[(3S,5S,9S,10S,13R,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-4-methyloctane-1,4-diol
CID 144728564

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8S,9S,10S,13R,14S,17S)-17-(4-hydroxy-4,5-dimethylhexyl)-3,10,13-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,17S)-17-(4-hydroxy-4,5-dimethylhexyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 138604516) is (3S,5S,8S,9S,10S,13R,14S,17S)-17-(4-hydroxy-4,5-dimethylhexyl)-3,10,13-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,17S)-17-(4-hydroxy-4,5-dimethylhexyl)-3,10,13-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,17S)-17-(4-hydroxy-4,5-dimethylhexyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CC(C)C(C)(O)CCC[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,5S,8S,9S,10S,13R,14S,17S)-17-(4-hydroxy-4,5-dimethylhexyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is FZPJKRRTVDKPCJ-OYNYEXACSA-N. The full InChI is InChI=1S/C28H50O2/c1-19(2)28(6,30)14-7-8-20-10-12-23-22-11-9-21-18-25(3,29)16-17-27(21,5)24(22)13-15-26(20,23)4/h19-24,29-30H,7-18H2,1-6H3/t20-,21-,22-,23-,24-,25-,26+,27-,28?/m0/s1.
What are the key properties of (3S,5S,8S,9S,10S,13R,14S,17S)-17-(4-hydroxy-4,5-dimethylhexyl)-3,10,13-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,17S)-17-(4-hydroxy-4,5-dimethylhexyl)-3,10,13-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 418.71 g/mol, XLogP of 6.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8S,9S,10S,13R,14S,17S)-17-(4-hydroxy-4,5-dimethylhexyl)-3,10,13-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 138604516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).