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

C25H44O2 — CID 167251636

IUPAC(3S,8R,13R)-17-(2-hydroxy-5-methylhexyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)CCC(O)CC1CCC2[C@@H]3CCC4C[C@@H](O)CCC4C3CC[C@]12C
InChIInChI=1S/C25H44O2/c1-16(2)4-7-20(27)15-18-6-11-24-23-9-5-17-14-19(26)8-10-21(17)22(23)12-13-25(18,24)3/h16-24,26-27H,4-15H2,1-3H3/t17?,18?,19-,20?,21?,22?,23+,24?,25+/m0/s1
InChIKeyOWPQWHHZYHIJSK-OPKABMEOSA-N
MW376.63 g/mol
LogP5.80
Rot. Bonds5

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

(3S,8R,13R)-17-(2-hydroxy-5-methylhexyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 167251636) has the molecular formula C25H44O2 and a molecular weight of 376.63 g/mol. Its IUPAC name is (3S,8R,13R)-17-(2-hydroxy-5-methylhexyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8R,13R)-17-(2-hydroxy-5-methylhexyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID167251636
Molecular FormulaC25H44O2
Molecular Weight376.63 g/mol
Exact Mass376.33
IUPAC Name(3S,8R,13R)-17-(2-hydroxy-5-methylhexyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)CCC(O)CC1CCC2[C@@H]3CCC4C[C@@H](O)CCC4C3CC[C@]12C
InChIInChI=1S/C25H44O2/c1-16(2)4-7-20(27)15-18-6-11-24-23-9-5-17-14-19(26)8-10-21(17)22(23)12-13-25(18,24)3/h16-24,26-27H,4-15H2,1-3H3/t17?,18?,19-,20?,21?,22?,23+,24?,25+/m0/s1
InChIKeyOWPQWHHZYHIJSK-OPKABMEOSA-N
XLogP5.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,8R,13R)-17-(2-hydroxy-5-methylhexyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,8R)-13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 170098560
(3S,8R,9R,10S,13S,14S,17R)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57147105
(5R,8R,9R,10S,13S,14S,17S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 142913012
13,17-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 70987226
13-methyl-17-(5-methylhept-3-en-2-yl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 74051401
(3S,13R,17S)-3,13-dimethyl-17-(5-methylhexyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 168939471
(3R,5S,8R,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 162894448
(17R)-17-(2-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;propane
CID 142521835
ethane;1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 144732835
2-bromo-1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 123282813
(8R,10S)-17-[(2R)-5-(4,4-difluoro-1-hydroxycyclohexyl)pentan-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 134451959
ethane;methane;13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;molecular hydrogen
CID 142333023

Frequently Asked Questions

What is the IUPAC name of (3S,8R,13R)-17-(2-hydroxy-5-methylhexyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8R,13R)-17-(2-hydroxy-5-methylhexyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol (CID 167251636) is (3S,8R,13R)-17-(2-hydroxy-5-methylhexyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8R,13R)-17-(2-hydroxy-5-methylhexyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8R,13R)-17-(2-hydroxy-5-methylhexyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol is CC(C)CCC(O)CC1CCC2[C@@H]3CCC4C[C@@H](O)CCC4C3CC[C@]12C.
What is the InChIKey of (3S,8R,13R)-17-(2-hydroxy-5-methylhexyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is OWPQWHHZYHIJSK-OPKABMEOSA-N. The full InChI is InChI=1S/C25H44O2/c1-16(2)4-7-20(27)15-18-6-11-24-23-9-5-17-14-19(26)8-10-21(17)22(23)12-13-25(18,24)3/h16-24,26-27H,4-15H2,1-3H3/t17?,18?,19-,20?,21?,22?,23+,24?,25+/m0/s1.
What are the key properties of (3S,8R,13R)-17-(2-hydroxy-5-methylhexyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol?
(3S,8R,13R)-17-(2-hydroxy-5-methylhexyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 376.63 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,13R)-17-(2-hydroxy-5-methylhexyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 167251636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).