(17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl) 9,10-dioxoanthracene-2-carboxylate

C36H38O6 — CID 5096400

IUPAC(17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl) 9,10-dioxoanthracene-2-carboxylate
SMILESCC(=O)C1CCC2C3CCC4CC(=O)CCC4(C)C3CC(OC(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)C12C
InChIInChI=1S/C36H38O6/c1-19(37)28-12-13-29-26-11-9-21-17-22(38)14-15-35(21,2)30(26)18-31(36(28,29)3)42-34(41)20-8-10-25-27(16-20)33(40)24-7-5-4-6-23(24)32(25)39/h4-8,10,16,21,26,28-31H,9,11-15,17-18H2,1-3H3
InChIKeyONMZIPMOVQAMQO-UHFFFAOYSA-N
MW566.69 g/mol
LogP6.41
Rot. Bonds3

About (17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl) 9,10-dioxoanthracene-2-carboxylate

(17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl) 9,10-dioxoanthracene-2-carboxylate (PubChem CID 5096400) has the molecular formula C36H38O6 and a molecular weight of 566.69 g/mol. Its IUPAC name is (17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl) 9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name(17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl) 9,10-dioxoanthracene-2-carboxylate
PubChem CID5096400
Molecular FormulaC36H38O6
Molecular Weight566.69 g/mol
Exact Mass566.27
IUPAC Name(17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl) 9,10-dioxoanthracene-2-carboxylate
SMILESCC(=O)C1CCC2C3CCC4CC(=O)CCC4(C)C3CC(OC(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)C12C
InChIInChI=1S/C36H38O6/c1-19(37)28-12-13-29-26-11-9-21-17-22(38)14-15-35(21,2)30(26)18-31(36(28,29)3)42-34(41)20-8-10-25-27(16-20)33(40)24-7-5-4-6-23(24)32(25)39/h4-8,10,16,21,26,28-31H,9,11-15,17-18H2,1-3H3
InChIKeyONMZIPMOVQAMQO-UHFFFAOYSA-N
XLogP6.41
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze (17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl) 9,10-dioxoanthracene-2-carboxylate with MolForge

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Related Compounds

[(3S,5S,8R,9S,10S,12S,13S,14S,17S)-17-acetyl-12-benzoyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 99571809
[(5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 11872176
[(5R,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 11867727
(5R,8R,9R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 71051776
(5R,8S,9R,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124897035
17-acetyl-13-(dihydroxymethyl)-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 154517428
[(5R,8R,9S,10S,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl] 9,10-dioxoanthracene-2-carboxylate
CID 141054307
methyl 4-[(5R,12R)-12-acetyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 45048441
(1S,5S,6S,9S,10S,18S)-6-acetyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-15-one
CID 154297475
(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70585837
[(3S,5S,8R,9S,10S,12S,13S,14S,17R)-3-acetyl-17-[(2E)-5,5-diphenylpenta-2,4-dien-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 99573695
(17-acetyl-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) benzoate
CID 14351379

Frequently Asked Questions

What is the IUPAC name of (17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl) 9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of (17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl) 9,10-dioxoanthracene-2-carboxylate (CID 5096400) is (17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl) 9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for (17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl) 9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for (17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl) 9,10-dioxoanthracene-2-carboxylate is CC(=O)C1CCC2C3CCC4CC(=O)CCC4(C)C3CC(OC(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)C12C.
What is the InChIKey of (17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl) 9,10-dioxoanthracene-2-carboxylate?
The InChIKey is ONMZIPMOVQAMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O6/c1-19(37)28-12-13-29-26-11-9-21-17-22(38)14-15-35(21,2)30(26)18-31(36(28,29)3)42-34(41)20-8-10-25-27(16-20)33(40)24-7-5-4-6-23(24)32(25)39/h4-8,10,16,21,26,28-31H,9,11-15,17-18H2,1-3H3.
What are the key properties of (17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl) 9,10-dioxoanthracene-2-carboxylate?
(17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl) 9,10-dioxoanthracene-2-carboxylate has a molecular weight of 566.69 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (17-acetyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl) 9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 5096400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).