(10R,17Z)-17-butylidene-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

C22H32O — CID 59905101

IUPAC(10R,17Z)-17-butylidene-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCCC/C=C1/CCC2C3CCC4=CC(=O)CC[C@@H]4C3CCC12C
InChIInChI=1S/C22H32O/c1-3-4-5-16-7-11-21-20-9-6-15-14-17(23)8-10-18(15)19(20)12-13-22(16,21)2/h5,14,18-21H,3-4,6-13H2,1-2H3/b16-5-/t18-,19?,20?,21?,22?/m0/s1
InChIKeyBZVGNMYNCQWQBQ-MMCBUITQSA-N
MW312.50 g/mol
LogP5.85
Rot. Bonds2

About (10R,17Z)-17-butylidene-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

(10R,17Z)-17-butylidene-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 59905101) has the molecular formula C22H32O and a molecular weight of 312.50 g/mol. Its IUPAC name is (10R,17Z)-17-butylidene-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(10R,17Z)-17-butylidene-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID59905101
Molecular FormulaC22H32O
Molecular Weight312.50 g/mol
Exact Mass312.25
IUPAC Name(10R,17Z)-17-butylidene-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCCC/C=C1/CCC2C3CCC4=CC(=O)CC[C@@H]4C3CCC12C
InChIInChI=1S/C22H32O/c1-3-4-5-16-7-11-21-20-9-6-15-14-17(23)8-10-18(15)19(20)12-13-22(16,21)2/h5,14,18-21H,3-4,6-13H2,1-2H3/b16-5-/t18-,19?,20?,21?,22?/m0/s1
InChIKeyBZVGNMYNCQWQBQ-MMCBUITQSA-N
XLogP5.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(10R,13S,17Z)-17-ethylidene-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59958333
(8S,9R,10S,13R,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 7213685
(8R,9R,10R,13S,14R)-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 6545378
(10R,13S)-13-methyl-17-methylidene-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54181393
(8R,9S,10R,13S,14S)-13-ethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 10379264
17-butyl-13-methyl-2,6,7,8,9,10,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22958127
(8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5858
(17R)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432525
[(1Z)-1-[(8R,9S,10R,13S,14S)-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-oxoethyl] acetate
CID 177467717
13-methyl-1,2,6,7,8,9,10,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-3,16-dione
CID 162978922
(8R,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11875292
(8R,9S,10R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7048586

Frequently Asked Questions

What is the IUPAC name of (10R,17Z)-17-butylidene-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (10R,17Z)-17-butylidene-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one (CID 59905101) is (10R,17Z)-17-butylidene-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (10R,17Z)-17-butylidene-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (10R,17Z)-17-butylidene-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is CCC/C=C1/CCC2C3CCC4=CC(=O)CC[C@@H]4C3CCC12C.
What is the InChIKey of (10R,17Z)-17-butylidene-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is BZVGNMYNCQWQBQ-MMCBUITQSA-N. The full InChI is InChI=1S/C22H32O/c1-3-4-5-16-7-11-21-20-9-6-15-14-17(23)8-10-18(15)19(20)12-13-22(16,21)2/h5,14,18-21H,3-4,6-13H2,1-2H3/b16-5-/t18-,19?,20?,21?,22?/m0/s1.
What are the key properties of (10R,17Z)-17-butylidene-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one?
(10R,17Z)-17-butylidene-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 312.50 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,17Z)-17-butylidene-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 59905101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).