[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

C46H60O7 — CID 3414976

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-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
SMILESCOc1cccc(Oc2c(C)oc3cc(OCC(=O)OC4CCC5(C)C(=CCC6C5CCC5(C)C(C(C)CCCC(C)C)CCC65)C4)ccc3c2=O)c1
InChIInChI=1S/C46H60O7/c1-28(2)10-8-11-29(3)38-18-19-39-36-16-14-31-24-35(20-22-45(31,5)40(36)21-23-46(38,39)6)52-42(47)27-50-33-15-17-37-41(26-33)51-30(4)44(43(37)48)53-34-13-9-12-32(25-34)49-7/h9,12-15,17,25-26,28-29,35-36,38-40H,8,10-11,16,18-24,27H2,1-7H3
InChIKeyPLEZLKQWLGUNAB-UHFFFAOYSA-N
MW724.98 g/mol
LogP11.23
Rot. Bonds12

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-(3-methoxyphenoxy)-2-methyl-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-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate (PubChem CID 3414976) has the molecular formula C46H60O7 and a molecular weight of 724.98 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-(3-methoxyphenoxy)-2-methyl-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-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
PubChem CID3414976
Molecular FormulaC46H60O7
Molecular Weight724.98 g/mol
Exact Mass724.43
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-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
SMILESCOc1cccc(Oc2c(C)oc3cc(OCC(=O)OC4CCC5(C)C(=CCC6C5CCC5(C)C(C(C)CCCC(C)C)CCC65)C4)ccc3c2=O)c1
InChIInChI=1S/C46H60O7/c1-28(2)10-8-11-29(3)38-18-19-39-36-16-14-31-24-35(20-22-45(31,5)40(36)21-23-46(38,39)6)52-42(47)27-50-33-15-17-37-41(26-33)51-30(4)44(43(37)48)53-34-13-9-12-32(25-34)49-7/h9,12-15,17,25-26,28-29,35-36,38-40H,8,10-11,16,18-24,27H2,1-7H3
InChIKeyPLEZLKQWLGUNAB-UHFFFAOYSA-N
XLogP11.23
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.98
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate with MolForge

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Related Compounds

[(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
[(2R,4aR,4bR,6aR,8S,10aS,10bR)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetate
CID 124867761
[(2R,4aR,4bS,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetate
CID 96545473
[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
[(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
[(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
[(2S,4aR,4bS,6aR,8S,10aR,10bS)-4a,6a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-[3-(4-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 99694301
[(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
[(2R,4aS,4bR,6aS,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 163089061
[(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,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

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-(3-methoxyphenoxy)-2-methyl-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-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate (CID 3414976) 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-(3-methoxyphenoxy)-2-methyl-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-(3-methoxyphenoxy)-2-methyl-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-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate is COc1cccc(Oc2c(C)oc3cc(OCC(=O)OC4CCC5(C)C(=CCC6C5CCC5(C)C(C(C)CCCC(C)C)CCC65)C4)ccc3c2=O)c1.
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-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate?
The InChIKey is PLEZLKQWLGUNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60O7/c1-28(2)10-8-11-29(3)38-18-19-39-36-16-14-31-24-35(20-22-45(31,5)40(36)21-23-46(38,39)6)52-42(47)27-50-33-15-17-37-41(26-33)51-30(4)44(43(37)48)53-34-13-9-12-32(25-34)49-7/h9,12-15,17,25-26,28-29,35-36,38-40H,8,10-11,16,18-24,27H2,1-7H3.
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-(3-methoxyphenoxy)-2-methyl-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-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate has a molecular weight of 724.98 g/mol, XLogP of 11.23, 12 rotatable bonds, 0 hydrogen bond donors, and 7 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-(3-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 3414976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).