2-(10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid

C27H42O3 — CID 162942796

IUPAC2-(10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid
SMILESCC(C)CCCC(C(=O)O)C1CCC2C3CCC4CC(=O)C=CC4(C)C3CCC12C
InChIInChI=1S/C27H42O3/c1-17(2)6-5-7-21(25(29)30)23-11-10-22-20-9-8-18-16-19(28)12-14-26(18,3)24(20)13-15-27(22,23)4/h12,14,17-18,20-24H,5-11,13,15-16H2,1-4H3,(H,29,30)
InChIKeyYITVIWSRZUFONA-UHFFFAOYSA-N
MW414.63 g/mol
LogP6.52
Rot. Bonds6

About 2-(10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid

2-(10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid (PubChem CID 162942796) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is 2-(10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid.

Molecular Properties

Compound Name2-(10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid
PubChem CID162942796
Molecular FormulaC27H42O3
Molecular Weight414.63 g/mol
Exact Mass414.31
IUPAC Name2-(10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid
SMILESCC(C)CCCC(C(=O)O)C1CCC2C3CCC4CC(=O)C=CC4(C)C3CCC12C
InChIInChI=1S/C27H42O3/c1-17(2)6-5-7-21(25(29)30)23-11-10-22-20-9-8-18-16-19(28)12-14-26(18,3)24(20)13-15-27(22,23)4/h12,14,17-18,20-24H,5-11,13,15-16H2,1-4H3,(H,29,30)
InChIKeyYITVIWSRZUFONA-UHFFFAOYSA-N
XLogP6.52
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.63
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid with MolForge

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Related Compounds

methyl (2R)-2-[(5S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanoate
CID 46179749
[(2S)-2-[(5S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate
CID 162800534
17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 579094
(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22790888
(5S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propan-2-yloxy-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 156740931
2-acetamidoethyl (2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoate
CID 102577991
[(5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] methyl carbonate
CID 11439411
[(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67559408
(8R,9R,10R,13S,14S)-17-methoxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57106656
(9S,10S,13R,14S)-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-one
CID 135022242
(5S,10R,13S)-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-one
CID 16758054
(2R,5S,8R,9S,10S,13R,14S,17R)-2-hydroxy-2,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10409691

Frequently Asked Questions

What is the IUPAC name of 2-(10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid?
The IUPAC name of 2-(10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid (CID 162942796) is 2-(10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid.
What is the SMILES notation for 2-(10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid?
The canonical SMILES for 2-(10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid is CC(C)CCCC(C(=O)O)C1CCC2C3CCC4CC(=O)C=CC4(C)C3CCC12C.
What is the InChIKey of 2-(10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid?
The InChIKey is YITVIWSRZUFONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O3/c1-17(2)6-5-7-21(25(29)30)23-11-10-22-20-9-8-18-16-19(28)12-14-26(18,3)24(20)13-15-27(22,23)4/h12,14,17-18,20-24H,5-11,13,15-16H2,1-4H3,(H,29,30).
What are the key properties of 2-(10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid?
2-(10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid has a molecular weight of 414.63 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid is sourced from PubChem (CID 162942796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).