17-(2-hydroxy-6,6-dimethyl-3-methylidenehept-4-en-2-yl)-3,4,4,9,13,14-hexamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione

C33H50O3 — CID 123249616

IUPAC17-(2-hydroxy-6,6-dimethyl-3-methylidenehept-4-en-2-yl)-3,4,4,9,13,14-hexamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione
SMILESC=C(C=CC(C)(C)C)C(C)(O)C1CCC2(C)C3CC=C4C(CC(=O)C(C)C4(C)C)C3(C)C(=O)CC12C
InChIInChI=1S/C33H50O3/c1-20(14-16-28(3,4)5)33(11,36)26-15-17-30(8)25-13-12-22-23(18-24(34)21(2)29(22,6)7)32(25,10)27(35)19-31(26,30)9/h12,14,16,21,23,25-26,36H,1,13,15,17-19H2,2-11H3
InChIKeyGELMWAXARKQPAT-UHFFFAOYSA-N
MW494.76 g/mol
LogP7.50
Rot. Bonds3

About 17-(2-hydroxy-6,6-dimethyl-3-methylidenehept-4-en-2-yl)-3,4,4,9,13,14-hexamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione

17-(2-hydroxy-6,6-dimethyl-3-methylidenehept-4-en-2-yl)-3,4,4,9,13,14-hexamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione (PubChem CID 123249616) has the molecular formula C33H50O3 and a molecular weight of 494.76 g/mol. Its IUPAC name is 17-(2-hydroxy-6,6-dimethyl-3-methylidenehept-4-en-2-yl)-3,4,4,9,13,14-hexamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione.

Molecular Properties

Compound Name17-(2-hydroxy-6,6-dimethyl-3-methylidenehept-4-en-2-yl)-3,4,4,9,13,14-hexamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione
PubChem CID123249616
Molecular FormulaC33H50O3
Molecular Weight494.76 g/mol
Exact Mass494.38
IUPAC Name17-(2-hydroxy-6,6-dimethyl-3-methylidenehept-4-en-2-yl)-3,4,4,9,13,14-hexamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione
SMILESC=C(C=CC(C)(C)C)C(C)(O)C1CCC2(C)C3CC=C4C(CC(=O)C(C)C4(C)C)C3(C)C(=O)CC12C
InChIInChI=1S/C33H50O3/c1-20(14-16-28(3,4)5)33(11,36)26-15-17-30(8)25-13-12-22-23(18-24(34)21(2)29(22,6)7)32(25,10)27(35)19-31(26,30)9/h12,14,16,21,23,25-26,36H,1,13,15,17-19H2,2-11H3
InChIKeyGELMWAXARKQPAT-UHFFFAOYSA-N
XLogP7.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 17-(2-hydroxy-6,6-dimethyl-3-methylidenehept-4-en-2-yl)-3,4,4,9,13,14-hexamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione with MolForge

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Related Compounds

(3S,8S,9R,10R,13R,14S)-17-[(2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 171320081
(3R,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2S)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione
CID 10649544
[6-hydroxy-6-(2-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-5-oxohept-3-en-2-yl] acetate
CID 162982952
(2S,3S,8S,9R,10R,13R,14S,16S,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 171318751
(2S,3S,8S,9R,10R,13R,14S,16R,17S)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 163036481
(2S,3S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2S)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 10577832
(2S,3S,8R,9R,10R,13R,14S,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 163036480
(3S,10R,14S,16R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione
CID 71543526
(2S,3S,8R,9S,10R,13R,14S,16S,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,3,16-trihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione
CID 162857879
[(6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
CID 14354067
(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-2,4,4,9,13,14-hexamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 146321119
(3S,8S,9R,10R,13R,14S,17S)-17-[(Z,2S)-2-hydroxy-6-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
CID 163041950

Frequently Asked Questions

What is the IUPAC name of 17-(2-hydroxy-6,6-dimethyl-3-methylidenehept-4-en-2-yl)-3,4,4,9,13,14-hexamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione?
The IUPAC name of 17-(2-hydroxy-6,6-dimethyl-3-methylidenehept-4-en-2-yl)-3,4,4,9,13,14-hexamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione (CID 123249616) is 17-(2-hydroxy-6,6-dimethyl-3-methylidenehept-4-en-2-yl)-3,4,4,9,13,14-hexamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione.
What is the SMILES notation for 17-(2-hydroxy-6,6-dimethyl-3-methylidenehept-4-en-2-yl)-3,4,4,9,13,14-hexamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione?
The canonical SMILES for 17-(2-hydroxy-6,6-dimethyl-3-methylidenehept-4-en-2-yl)-3,4,4,9,13,14-hexamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione is C=C(C=CC(C)(C)C)C(C)(O)C1CCC2(C)C3CC=C4C(CC(=O)C(C)C4(C)C)C3(C)C(=O)CC12C.
What is the InChIKey of 17-(2-hydroxy-6,6-dimethyl-3-methylidenehept-4-en-2-yl)-3,4,4,9,13,14-hexamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione?
The InChIKey is GELMWAXARKQPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O3/c1-20(14-16-28(3,4)5)33(11,36)26-15-17-30(8)25-13-12-22-23(18-24(34)21(2)29(22,6)7)32(25,10)27(35)19-31(26,30)9/h12,14,16,21,23,25-26,36H,1,13,15,17-19H2,2-11H3.
What are the key properties of 17-(2-hydroxy-6,6-dimethyl-3-methylidenehept-4-en-2-yl)-3,4,4,9,13,14-hexamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione?
17-(2-hydroxy-6,6-dimethyl-3-methylidenehept-4-en-2-yl)-3,4,4,9,13,14-hexamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione has a molecular weight of 494.76 g/mol, XLogP of 7.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(2-hydroxy-6,6-dimethyl-3-methylidenehept-4-en-2-yl)-3,4,4,9,13,14-hexamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione is sourced from PubChem (CID 123249616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).