(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate

C47H54O9 — CID 89182106

IUPAC(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate
SMILESCC(C)=CCCC(C)C1CCC2C3CC(C(=O)Oc4ccc5c(c4)C(=O)OC5=O)C4C(C)(C)C(C(=O)c5ccc6c(c5)C(=O)OC6=O)CCC4(C)C3CCC12C
InChIInChI=1S/C47H54O9/c1-24(2)9-8-10-25(3)34-15-16-35-32-23-33(44(53)54-27-12-14-29-31(22-27)43(52)56-41(29)50)39-45(4,5)37(18-20-47(39,7)36(32)17-19-46(34,35)6)38(48)26-11-13-28-30(21-26)42(51)55-40(28)49/h9,11-14,21-22,25,32-37,39H,8,10,15-20,23H2,1-7H3
InChIKeyWVDCTAVKQYGDOC-UHFFFAOYSA-N
MW762.94 g/mol
LogP9.62
Rot. Bonds8

About (1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate

(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate (PubChem CID 89182106) has the molecular formula C47H54O9 and a molecular weight of 762.94 g/mol. Its IUPAC name is (1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate.

Molecular Properties

Compound Name(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate
PubChem CID89182106
Molecular FormulaC47H54O9
Molecular Weight762.94 g/mol
Exact Mass762.38
IUPAC Name(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate
SMILESCC(C)=CCCC(C)C1CCC2C3CC(C(=O)Oc4ccc5c(c4)C(=O)OC5=O)C4C(C)(C)C(C(=O)c5ccc6c(c5)C(=O)OC6=O)CCC4(C)C3CCC12C
InChIInChI=1S/C47H54O9/c1-24(2)9-8-10-25(3)34-15-16-35-32-23-33(44(53)54-27-12-14-29-31(22-27)43(52)56-41(29)50)39-45(4,5)37(18-20-47(39,7)36(32)17-19-46(34,35)6)38(48)26-11-13-28-30(21-26)42(51)55-40(28)49/h9,11-14,21-22,25,32-37,39H,8,10,15-20,23H2,1-7H3
InChIKeyWVDCTAVKQYGDOC-UHFFFAOYSA-N
XLogP9.62
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.94
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate with MolForge

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Related Compounds

[4-[3-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-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] 1,3-dioxo-2-benzofuran-5-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-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]phenanthrene-6-carboxylate;(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate;5-[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]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]phenoxy]-2-benzofuran-1,3-dione;methane;4-methyl-4-[(4-methyl-2-methylidene-6-oxooxan-4-yl)methyl]oxane-2,6-dione
CID 159026015
[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
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
10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 13083456
[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
[3-[(3-aminophenyl)-hydroxymethoxy]-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-6-yl] 3-aminobenzoate
CID 163546007
6-ethylperoxy-3-(1-hydroperoxyethyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 58289289
2-[[4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]benzene-1,4-diamine
CID 58069123
(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 91739043
[6-(3-aminobenzoyl)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] 3-aminobenzoate;[6-(4-aminobenzoyl)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] 4-aminobenzoate;[6-(3-aminobenzoyl)oxy-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] 3-aminobenzoate;[6-(4-aminobenzoyl)oxy-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] 4-aminobenzoate
CID 160894730
(1S,2R,5S,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecan-8-ol
CID 22794580
(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,8,15-trimethyl-14-(6-methylhept-5-en-2-yl)pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 134906962

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate?
The IUPAC name of (1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate (CID 89182106) is (1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate.
What is the SMILES notation for (1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate?
The canonical SMILES for (1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate is CC(C)=CCCC(C)C1CCC2C3CC(C(=O)Oc4ccc5c(c4)C(=O)OC5=O)C4C(C)(C)C(C(=O)c5ccc6c(c5)C(=O)OC6=O)CCC4(C)C3CCC12C.
What is the InChIKey of (1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate?
The InChIKey is WVDCTAVKQYGDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54O9/c1-24(2)9-8-10-25(3)34-15-16-35-32-23-33(44(53)54-27-12-14-29-31(22-27)43(52)56-41(29)50)39-45(4,5)37(18-20-47(39,7)36(32)17-19-46(34,35)6)38(48)26-11-13-28-30(21-26)42(51)55-40(28)49/h9,11-14,21-22,25,32-37,39H,8,10,15-20,23H2,1-7H3.
What are the key properties of (1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate?
(1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate has a molecular weight of 762.94 g/mol, XLogP of 9.62, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-2-benzofuran-5-yl) 3-(1,3-dioxo-2-benzofuran-5-carbonyl)-4,4,10,13-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6-carboxylate is sourced from PubChem (CID 89182106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).