[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate

C45H58O6 — CID 3463309

IUPAC[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate
SMILESCOc1ccccc1-c1coc2cc(OCC(=O)OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)ccc2c1=O
InChIInChI=1S/C45H58O6/c1-28(2)10-9-11-29(3)37-18-19-38-34-16-14-30-24-32(20-22-44(30,4)39(34)21-23-45(37,38)5)51-42(46)27-49-31-15-17-35-41(25-31)50-26-36(43(35)47)33-12-7-8-13-40(33)48-6/h7-8,12-15,17,25-26,28-29,32,34,37-39H,9-11,16,18-24,27H2,1-6H3
InChIKeyDGNGIKTWZPCLBK-UHFFFAOYSA-N
MW694.95 g/mol
LogP10.80
Rot. Bonds11

About [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate (PubChem CID 3463309) has the molecular formula C45H58O6 and a molecular weight of 694.95 g/mol. Its IUPAC name is [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate.

Molecular Properties

Compound Name[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate
PubChem CID3463309
Molecular FormulaC45H58O6
Molecular Weight694.95 g/mol
Exact Mass694.42
IUPAC Name[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate
SMILESCOc1ccccc1-c1coc2cc(OCC(=O)OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)ccc2c1=O
InChIInChI=1S/C45H58O6/c1-28(2)10-9-11-29(3)37-18-19-38-34-16-14-30-24-32(20-22-44(30,4)39(34)21-23-45(37,38)5)51-42(46)27-49-31-15-17-35-41(25-31)50-26-36(43(35)47)33-12-7-8-13-40(33)48-6/h7-8,12-15,17,25-26,28-29,32,34,37-39H,9-11,16,18-24,27H2,1-6H3
InChIKeyDGNGIKTWZPCLBK-UHFFFAOYSA-N
XLogP10.80
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.95
LogP ≤ 510.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate with MolForge

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Related Compounds

[(3S,8S,9R,10R,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate
CID 163067134
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[3-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 3414976
[(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 163091021
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 124896809
[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(4-ethyl-2-oxochromen-7-yl)oxyacetate
CID 44662354
[(3S,8S,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(2-oxochromen-7-yl)oxyacetate
CID 163071651
[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 124922394
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 124922395
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4,5-trimethoxybenzoate
CID 58445479
[(3S,8S,9R,10S,13S,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[2-[[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethoxy]acetate
CID 124911526
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate
CID 124896812
[(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate
CID 124712052

Frequently Asked Questions

What is the IUPAC name of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate?
The IUPAC name of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate (CID 3463309) is [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate.
What is the SMILES notation for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate?
The canonical SMILES for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate is COc1ccccc1-c1coc2cc(OCC(=O)OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)ccc2c1=O.
What is the InChIKey of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate?
The InChIKey is DGNGIKTWZPCLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58O6/c1-28(2)10-9-11-29(3)37-18-19-38-34-16-14-30-24-32(20-22-44(30,4)39(34)21-23-45(37,38)5)51-42(46)27-49-31-15-17-35-41(25-31)50-26-36(43(35)47)33-12-7-8-13-40(33)48-6/h7-8,12-15,17,25-26,28-29,32,34,37-39H,9-11,16,18-24,27H2,1-6H3.
What are the key properties of [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate?
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate has a molecular weight of 694.95 g/mol, XLogP of 10.80, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[3-(2-methoxyphenyl)-4-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 3463309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).