acetic acid;ethane;3-hydroxy-2-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C24H36O5 — CID 142945037

IUPACacetic acid;ethane;3-hydroxy-2-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCC.CC(=O)O.COc1cc2c(cc1O)CCC1C2CCC2(C)C(=O)C(C)CC12
InChIInChI=1S/C20H26O3.C2H4O2.C2H6/c1-11-8-16-14-5-4-12-9-17(21)18(23-3)10-15(12)13(14)6-7-20(16,2)19(11)22;1-2(3)4;1-2/h9-11,13-14,16,21H,4-8H2,1-3H3;1H3,(H,3,4);1-2H3
InChIKeyCMAAHGFWRYPERV-UHFFFAOYSA-N
MW404.55 g/mol
LogP5.19
Rot. Bonds1

About acetic acid;ethane;3-hydroxy-2-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

acetic acid;ethane;3-hydroxy-2-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 142945037) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is acetic acid;ethane;3-hydroxy-2-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Nameacetic acid;ethane;3-hydroxy-2-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID142945037
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Nameacetic acid;ethane;3-hydroxy-2-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCC.CC(=O)O.COc1cc2c(cc1O)CCC1C2CCC2(C)C(=O)C(C)CC12
InChIInChI=1S/C20H26O3.C2H4O2.C2H6/c1-11-8-16-14-5-4-12-9-17(21)18(23-3)10-15(12)13(14)6-7-20(16,2)19(11)22;1-2(3)4;1-2/h9-11,13-14,16,21H,4-8H2,1-3H3;1H3,(H,3,4);1-2H3
InChIKeyCMAAHGFWRYPERV-UHFFFAOYSA-N
XLogP5.19
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze acetic acid;ethane;3-hydroxy-2-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(8R,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16-carbonitrile
CID 67235265
(8R,9S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 138394878
[(8R,9S,13S,14S)-3-acetyloxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl] acetate
CID 22296491
(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 58791089
(7S)-13-methoxypentacyclo[8.8.0.02,7.05,7.011,16]octadeca-5,11,13,15-tetraen-14-ol
CID 142142938
4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
CID 58115430
[(8R,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 101243150
CID 169423931
CID 169423931
(8S,9R,13S,14S)-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 124837092
(8R,9S,13S,14S,16R)-2-chloro-16-fluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 11716781
(8S,9S,13S,14S)-2-methoxy-13-methyl-17-pyridin-4-yl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
CID 118713648
(8R,9S,13S,14S)-2-hydroxy-13-methyl-3-(trideuteriomethoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 169441591

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethane;3-hydroxy-2-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of acetic acid;ethane;3-hydroxy-2-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 142945037) is acetic acid;ethane;3-hydroxy-2-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for acetic acid;ethane;3-hydroxy-2-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for acetic acid;ethane;3-hydroxy-2-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CC.CC(=O)O.COc1cc2c(cc1O)CCC1C2CCC2(C)C(=O)C(C)CC12.
What is the InChIKey of acetic acid;ethane;3-hydroxy-2-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is CMAAHGFWRYPERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3.C2H4O2.C2H6/c1-11-8-16-14-5-4-12-9-17(21)18(23-3)10-15(12)13(14)6-7-20(16,2)19(11)22;1-2(3)4;1-2/h9-11,13-14,16,21H,4-8H2,1-3H3;1H3,(H,3,4);1-2H3.
What are the key properties of acetic acid;ethane;3-hydroxy-2-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
acetic acid;ethane;3-hydroxy-2-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 404.55 g/mol, XLogP of 5.19, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethane;3-hydroxy-2-methoxy-13,16-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 142945037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).