10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C27H41NO — CID 566890

IUPAC10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC1CCC(C(C)C2CCC3C4CCC5=CC(=O)C=CC5(C)C4CCC23C)NC1
InChIInChI=1S/C27H41NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h11,13,15,17-18,21-25,28H,5-10,12,14,16H2,1-4H3
InChIKeyJODMHGJPGVMCIL-UHFFFAOYSA-N
MW395.63 g/mol
LogP5.93
Rot. Bonds2

About 10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 566890) has the molecular formula C27H41NO and a molecular weight of 395.63 g/mol. Its IUPAC name is 10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID566890
Molecular FormulaC27H41NO
Molecular Weight395.63 g/mol
Exact Mass395.32
IUPAC Name10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC1CCC(C(C)C2CCC3C4CCC5=CC(=O)C=CC5(C)C4CCC23C)NC1
InChIInChI=1S/C27H41NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h11,13,15,17-18,21-25,28H,5-10,12,14,16H2,1-4H3
InChIKeyJODMHGJPGVMCIL-UHFFFAOYSA-N
XLogP5.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(2S)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 10991028
(8S,9S,10R,13S,14S)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 2724132
(10R,13R,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162385960
(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 23427634
(8S,9S,10R,13R,14S)-10,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154118159
17-[(2R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 143742233
(2S)-2-[(1S)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 162881857
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 121225309
(8R,10R,13S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 46780880
(8S,9S,10R,13S,14S,17R)-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 68595575
(8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 22850613
(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 22215372

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 566890) is 10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC1CCC(C(C)C2CCC3C4CCC5=CC(=O)C=CC5(C)C4CCC23C)NC1.
What is the InChIKey of 10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is JODMHGJPGVMCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h11,13,15,17-18,21-25,28H,5-10,12,14,16H2,1-4H3.
What are the key properties of 10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 395.63 g/mol, XLogP of 5.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-17-[1-(5-methylpiperidin-2-yl)ethyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 566890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).