[4-[3-[7-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]ethyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate

C58H64O10 — CID 130312643

IUPAC[4-[3-[7-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]ethyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESCC(C)CCCC(C)C1CCC2C3CCC(CCc4ccc(OC(=O)c5ccc6c(c5)C(=O)OC6=O)cc4)C(C)(CCCc4ccc(OC(=O)c5ccc6c(c5)C(=O)OC6=O)cc4)C3CCC12C
InChIInChI=1S/C58H64O10/c1-34(2)8-6-9-35(3)48-27-28-49-45-26-19-40(18-11-37-14-22-42(23-15-37)66-52(60)39-17-25-44-47(33-39)56(64)68-54(44)62)57(4,50(45)29-31-58(48,49)5)30-7-10-36-12-20-41(21-13-36)65-51(59)38-16-24-43-46(32-38)55(63)67-53(43)61/h12-17,20-25,32-35,40,45,48-50H,6-11,18-19,26-31H2,1-5H3
InChIKeyAMGDSTOSOBRLSB-UHFFFAOYSA-N
MW921.14 g/mol
LogP12.64
Rot. Bonds16

About [4-[3-[7-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]ethyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate

[4-[3-[7-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]ethyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate (PubChem CID 130312643) has the molecular formula C58H64O10 and a molecular weight of 921.14 g/mol. Its IUPAC name is [4-[3-[7-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]ethyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Name[4-[3-[7-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]ethyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
PubChem CID130312643
Molecular FormulaC58H64O10
Molecular Weight921.14 g/mol
Exact Mass920.45
IUPAC Name[4-[3-[7-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]ethyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESCC(C)CCCC(C)C1CCC2C3CCC(CCc4ccc(OC(=O)c5ccc6c(c5)C(=O)OC6=O)cc4)C(C)(CCCc4ccc(OC(=O)c5ccc6c(c5)C(=O)OC6=O)cc4)C3CCC12C
InChIInChI=1S/C58H64O10/c1-34(2)8-6-9-35(3)48-27-28-49-45-26-19-40(18-11-37-14-22-42(23-15-37)66-52(60)39-17-25-44-47(33-39)56(64)68-54(44)62)57(4,50(45)29-31-58(48,49)5)30-7-10-36-12-20-41(21-13-36)65-51(59)38-16-24-43-46(32-38)55(63)67-53(43)61/h12-17,20-25,32-35,40,45,48-50H,6-11,18-19,26-31H2,1-5H3
InChIKeyAMGDSTOSOBRLSB-UHFFFAOYSA-N
XLogP12.64
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.14
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[3-[7-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]ethyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate with MolForge

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Related Compounds

[(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
N-[[6-[(1,3-dioxo-2-benzofuran-5-yl)-oxidoazaniumyl]oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1,3-dioxo-2-benzofuran-5-amine oxide
CID 163835157
5-[[4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenoxy]methoxy]-2-benzofuran-1,3-dione
CID 87412831
5-[[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)-hydroperoxymethyl]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]phenyl]peroxymethyl]-2-benzofuran-1,3-dione
CID 58050896
[6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate;5-[4-[4-[3-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-yl]phenoxy]-2-benzofuran-1,3-dione;3-methyl-4-[10-(4-methyl-2,5-dioxooxolan-3-yl)decyl]oxolane-2,5-dione
CID 158103872
2-[(3R,3aR,5aS,6S,9aR,9bS)-6-(carboxymethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
CID 22296627
2-[(3R,3aR,5aS,6S,7R,9aR,9bS)-6-(carboxymethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetic acid
CID 21155369
[6-[(1,3-dioxo-2-benzofuran-5-yl)peroxymethyl]-4,4,10,13-tetramethyl-17-(7-methyloct-6-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 58715762
methyl 4-[[(3R,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]methyl]benzoate
CID 67882833
5-[[6-[(1,3-dioxo-2-benzofuran-5-yl)oxy]-4,4,10,13-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-hydroperoxymethyl]-2-benzofuran-1,3-dione
CID 88865790
methyl 2-[(3R,3aS,5aR,6R,7S,9aS,9bS)-6-(2-methoxy-2-oxoethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetate
CID 125031345
methyl 3-[(3R,3aR,5aS,6R,7R,9aS,9bS)-7-(bromomethyl)-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate
CID 10529322

Frequently Asked Questions

What is the IUPAC name of [4-[3-[7-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]ethyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The IUPAC name of [4-[3-[7-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]ethyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate (CID 130312643) is [4-[3-[7-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]ethyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate.
What is the SMILES notation for [4-[3-[7-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]ethyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The canonical SMILES for [4-[3-[7-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]ethyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate is CC(C)CCCC(C)C1CCC2C3CCC(CCc4ccc(OC(=O)c5ccc6c(c5)C(=O)OC6=O)cc4)C(C)(CCCc4ccc(OC(=O)c5ccc6c(c5)C(=O)OC6=O)cc4)C3CCC12C.
What is the InChIKey of [4-[3-[7-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]ethyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The InChIKey is AMGDSTOSOBRLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H64O10/c1-34(2)8-6-9-35(3)48-27-28-49-45-26-19-40(18-11-37-14-22-42(23-15-37)66-52(60)39-17-25-44-47(33-39)56(64)68-54(44)62)57(4,50(45)29-31-58(48,49)5)30-7-10-36-12-20-41(21-13-36)65-51(59)38-16-24-43-46(32-38)55(63)67-53(43)61/h12-17,20-25,32-35,40,45,48-50H,6-11,18-19,26-31H2,1-5H3.
What are the key properties of [4-[3-[7-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]ethyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
[4-[3-[7-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]ethyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate has a molecular weight of 921.14 g/mol, XLogP of 12.64, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[7-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]ethyl]-3a,6-dimethyl-3-(6-methylheptan-2-yl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-6-yl]propyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate is sourced from PubChem (CID 130312643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).