2-[1-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one

C28H40O3 — CID 14102734

IUPAC2-[1-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
SMILESCC1=C(C)C(=O)OC(C(C)C2CCC3C4CCC5=CC(=O)CCC5(C)C4CCC23C)C1
InChIInChI=1S/C28H40O3/c1-16-14-25(31-26(30)17(16)2)18(3)22-8-9-23-21-7-6-19-15-20(29)10-12-27(19,4)24(21)11-13-28(22,23)5/h15,18,21-25H,6-14H2,1-5H3
InChIKeyNGVZICUXTBJFIV-UHFFFAOYSA-N
MW424.63 g/mol
LogP6.42
Rot. Bonds2

About 2-[1-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one

2-[1-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one (PubChem CID 14102734) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is 2-[1-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[1-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
PubChem CID14102734
Molecular FormulaC28H40O3
Molecular Weight424.63 g/mol
Exact Mass424.30
IUPAC Name2-[1-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
SMILESCC1=C(C)C(=O)OC(C(C)C2CCC3C4CCC5=CC(=O)CCC5(C)C4CCC23C)C1
InChIInChI=1S/C28H40O3/c1-16-14-25(31-26(30)17(16)2)18(3)22-8-9-23-21-7-6-19-15-20(29)10-12-27(19,4)24(21)11-13-28(22,23)5/h15,18,21-25H,6-14H2,1-5H3
InChIKeyNGVZICUXTBJFIV-UHFFFAOYSA-N
XLogP6.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[1-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one with MolForge

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Related Compounds

(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
17-[1-(1,3-dioxolan-2-yl)ethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 146700737
(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(2R)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162917378
(9S,10R,13S,17R)-17-[(1S)-1-[(4S,6S)-4,6-dimethyl-1,3-dioxan-2-yl]ethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71263291
(9S,10R,13S,17R)-17-[(1S)-1-[(4R,6R)-4,6-dimethyl-1,3-dioxan-2-yl]ethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71263294
(8R,9R,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11890488
(10R,13S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54288856
(8S,9R,10R,13S,14S,17R)-17-[(2S)-1,1-dihydroxypropan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68510195
(2S)-2-[(8S,9R,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 87479096
(2R)-2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 11461614
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(1R)-1-trimethylsilyloxyethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91709817
(10R,13S)-17-(1-hydroxypropan-2-yl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 117066105

Frequently Asked Questions

What is the IUPAC name of 2-[1-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one?
The IUPAC name of 2-[1-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one (CID 14102734) is 2-[1-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[1-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[1-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one is CC1=C(C)C(=O)OC(C(C)C2CCC3C4CCC5=CC(=O)CCC5(C)C4CCC23C)C1.
What is the InChIKey of 2-[1-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one?
The InChIKey is NGVZICUXTBJFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O3/c1-16-14-25(31-26(30)17(16)2)18(3)22-8-9-23-21-7-6-19-15-20(29)10-12-27(19,4)24(21)11-13-28(22,23)5/h15,18,21-25H,6-14H2,1-5H3.
What are the key properties of 2-[1-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one?
2-[1-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one has a molecular weight of 424.63 g/mol, XLogP of 6.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 14102734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).