[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxymethoxy]phenyl]-17-ethyl-10,13-dimethyl-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

C51H50O10 — CID 118651294

IUPAC[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxymethoxy]phenyl]-17-ethyl-10,13-dimethyl-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
SMILESCCC1CCC2C3CCC4CC(c5ccc(OCOc6ccc7c(c6)C(=O)OC7=O)cc5)(c5ccc(OC(=O)c6ccc7c(c6)C(=O)OC7=O)cc5)CCC4(C)C3CCC12C
InChIInChI=1S/C51H50O10/c1-4-30-11-20-42-39-18-10-33-27-51(24-23-50(33,3)43(39)21-22-49(30,42)2,31-6-12-34(13-7-31)57-28-58-36-16-19-38-41(26-36)48(56)61-46(38)54)32-8-14-35(15-9-32)59-44(52)29-5-17-37-40(25-29)47(55)60-45(37)53/h5-9,12-17,19,25-26,30,33,39,42-43H,4,10-11,18,20-24,27-28H2,1-3H3
InChIKeyLDAMCDLJYPVQRM-UHFFFAOYSA-N
MW822.95 g/mol
LogP10.30
Rot. Bonds9

About [4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxymethoxy]phenyl]-17-ethyl-10,13-dimethyl-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

[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxymethoxy]phenyl]-17-ethyl-10,13-dimethyl-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 (PubChem CID 118651294) has the molecular formula C51H50O10 and a molecular weight of 822.95 g/mol. Its IUPAC name is [4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxymethoxy]phenyl]-17-ethyl-10,13-dimethyl-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.

Molecular Properties

Compound Name[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxymethoxy]phenyl]-17-ethyl-10,13-dimethyl-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
PubChem CID118651294
Molecular FormulaC51H50O10
Molecular Weight822.95 g/mol
Exact Mass822.34
IUPAC Name[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxymethoxy]phenyl]-17-ethyl-10,13-dimethyl-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
SMILESCCC1CCC2C3CCC4CC(c5ccc(OCOc6ccc7c(c6)C(=O)OC7=O)cc5)(c5ccc(OC(=O)c6ccc7c(c6)C(=O)OC7=O)cc5)CCC4(C)C3CCC12C
InChIInChI=1S/C51H50O10/c1-4-30-11-20-42-39-18-10-33-27-51(24-23-50(33,3)43(39)21-22-49(30,42)2,31-6-12-34(13-7-31)57-28-58-36-16-19-38-41(26-36)48(56)61-46(38)54)32-8-14-35(15-9-32)59-44(52)29-5-17-37-40(25-29)47(55)60-45(37)53/h5-9,12-17,19,25-26,30,33,39,42-43H,4,10-11,18,20-24,27-28H2,1-3H3
InChIKeyLDAMCDLJYPVQRM-UHFFFAOYSA-N
XLogP10.30
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.95
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxymethoxy]phenyl]-17-ethyl-10,13-dimethyl-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 with MolForge

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Related Compounds

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
[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
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
[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
(8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diamine
CID 91395456
ethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate
CID 91132241
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 89404579
4-[4-[3-[4-(4-aminophenoxy)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]aniline;[6-[(3-aminophenyl)methylperoxy]-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-aminophenyl)methylperoxy]-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
CID 158822312
(10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11522322
(3R,5S,8S,9S,10S,13R,14S,17R)-3,10,13-trimethyl-17-[2-(4-nitrophenoxy)ethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 140986733
[(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate
CID 124905894
[(5S,8S,9R,10S,13S,14R,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate
CID 124867071

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxymethoxy]phenyl]-17-ethyl-10,13-dimethyl-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?
The IUPAC name of [4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxymethoxy]phenyl]-17-ethyl-10,13-dimethyl-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 (CID 118651294) is [4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxymethoxy]phenyl]-17-ethyl-10,13-dimethyl-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.
What is the SMILES notation for [4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxymethoxy]phenyl]-17-ethyl-10,13-dimethyl-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?
The canonical SMILES for [4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxymethoxy]phenyl]-17-ethyl-10,13-dimethyl-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 is CCC1CCC2C3CCC4CC(c5ccc(OCOc6ccc7c(c6)C(=O)OC7=O)cc5)(c5ccc(OC(=O)c6ccc7c(c6)C(=O)OC7=O)cc5)CCC4(C)C3CCC12C.
What is the InChIKey of [4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxymethoxy]phenyl]-17-ethyl-10,13-dimethyl-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?
The InChIKey is LDAMCDLJYPVQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50O10/c1-4-30-11-20-42-39-18-10-33-27-51(24-23-50(33,3)43(39)21-22-49(30,42)2,31-6-12-34(13-7-31)57-28-58-36-16-19-38-41(26-36)48(56)61-46(38)54)32-8-14-35(15-9-32)59-44(52)29-5-17-37-40(25-29)47(55)60-45(37)53/h5-9,12-17,19,25-26,30,33,39,42-43H,4,10-11,18,20-24,27-28H2,1-3H3.
What are the key properties of [4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxymethoxy]phenyl]-17-ethyl-10,13-dimethyl-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?
[4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxymethoxy]phenyl]-17-ethyl-10,13-dimethyl-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 has a molecular weight of 822.95 g/mol, XLogP of 10.30, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxymethoxy]phenyl]-17-ethyl-10,13-dimethyl-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 is sourced from PubChem (CID 118651294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).