8-[4-[3-[4-[[(10S,13R,17R)-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-3-yl]oxy]phenyl]prop-2-enoyl]phenoxy]-5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione

C58H68O9 — CID 87450237

IUPAC8-[4-[3-[4-[[(10S,13R,17R)-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-3-yl]oxy]phenyl]prop-2-enoyl]phenoxy]-5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CCC4CC(Oc5ccc(C=CC(=O)c6ccc(Oc7ccc8c(c7)C7C(=O)OC(=O)C7CC8C7CC(=O)OC7=O)cc6)cc5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C58H68O9/c1-33(2)7-6-8-34(3)48-22-23-49-43-20-14-37-29-41(25-27-57(37,4)50(43)26-28-58(48,49)5)65-38-15-9-35(10-16-38)11-24-51(59)36-12-17-39(18-13-36)64-40-19-21-42-44(46-32-52(60)66-54(46)61)31-47-53(45(42)30-40)56(63)67-55(47)62/h9-13,15-19,21,24,30,33-34,37,41,43-44,46-50,53H,6-8,14,20,22-23,25-29,31-32H2,1-5H3/t34-,37?,41?,43?,44?,46?,47?,48-,49?,50?,53?,57+,58-/m1/s1
InChIKeyINVZTPDBTWLAIJ-ZLARZAFZSA-N
MW909.17 g/mol
LogP12.60
Rot. Bonds13

About 8-[4-[3-[4-[[(10S,13R,17R)-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-3-yl]oxy]phenyl]prop-2-enoyl]phenoxy]-5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione

8-[4-[3-[4-[[(10S,13R,17R)-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-3-yl]oxy]phenyl]prop-2-enoyl]phenoxy]-5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione (PubChem CID 87450237) has the molecular formula C58H68O9 and a molecular weight of 909.17 g/mol. Its IUPAC name is 8-[4-[3-[4-[[(10S,13R,17R)-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-3-yl]oxy]phenyl]prop-2-enoyl]phenoxy]-5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione.

Molecular Properties

Compound Name8-[4-[3-[4-[[(10S,13R,17R)-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-3-yl]oxy]phenyl]prop-2-enoyl]phenoxy]-5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
PubChem CID87450237
Molecular FormulaC58H68O9
Molecular Weight909.17 g/mol
Exact Mass908.49
IUPAC Name8-[4-[3-[4-[[(10S,13R,17R)-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-3-yl]oxy]phenyl]prop-2-enoyl]phenoxy]-5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CCC4CC(Oc5ccc(C=CC(=O)c6ccc(Oc7ccc8c(c7)C7C(=O)OC(=O)C7CC8C7CC(=O)OC7=O)cc6)cc5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C58H68O9/c1-33(2)7-6-8-34(3)48-22-23-49-43-20-14-37-29-41(25-27-57(37,4)50(43)26-28-58(48,49)5)65-38-15-9-35(10-16-38)11-24-51(59)36-12-17-39(18-13-36)64-40-19-21-42-44(46-32-52(60)66-54(46)61)31-47-53(45(42)30-40)56(63)67-55(47)62/h9-13,15-19,21,24,30,33-34,37,41,43-44,46-50,53H,6-8,14,20,22-23,25-29,31-32H2,1-5H3/t34-,37?,41?,43?,44?,46?,47?,48-,49?,50?,53?,57+,58-/m1/s1
InChIKeyINVZTPDBTWLAIJ-ZLARZAFZSA-N
XLogP12.60
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.17
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 8-[4-[3-[4-[[(10S,13R,17R)-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-3-yl]oxy]phenyl]prop-2-enoyl]phenoxy]-5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione with MolForge

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Related Compounds

4-[3-[6-[4-[(E)-3-[4-[[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]phenyl]-3-oxoprop-1-enyl]phenoxy]hexoxy]-5-methylphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 58324016
CID 58324040
CID 58324040
5-(2,5-dioxooxolan-3-yl)-8-[4-[hydroperoxy-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]methyl]phenoxy]-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
CID 88865787
4-[3-[6-[4-[2-[4-[[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]phenyl]ethynyl]phenoxy]hexoxy]-5-methylphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4-[3-[6-[4-[(E)-3-[4-[[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]phenyl]-3-oxoprop-1-enyl]phenoxy]hexoxy]-5-methylphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;6-[4-[(E)-3-[4-[[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]phenyl]-3-oxoprop-1-enyl]phenoxy]hexyl 2-methylbutanoate;4-[3-[6-[4-[2-[4-[4-(4-hexoxyphenyl)phenoxy]phenyl]ethynyl]phenoxy]hexoxy]-5-methylphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;4-[3-[6-[4-[(E)-3-[4-[4-(4-hexoxyphenyl)phenoxy]phenyl]-3-oxoprop-1-enyl]phenoxy]hexoxy]-5-methylphenyl]-9-methyl-4,9-diazatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone;6-[3-methyl-5-(9-methyl-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)phenoxy]hexyl (E)-3-[4-[[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]phenyl]prop-2-enoate;6-[3-methyl-5-(9-methyl-3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)phenoxy]hexyl (E)-3-[4-[4-(4-hexoxyphenyl)phenoxy]phenyl]prop-2-enoate
CID 158586039
[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 168664953
4-[[(8R,9S,10S,13R,14S,17R)-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-3-yl]oxy]benzene-1,3-diamine
CID 102380534
[(3S,8S,9S,10R,13R,14S,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] 5-[4-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]phenoxy]pentanoate
CID 102178456
[(3S,8S,9S,10R,13R,14S,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] 8-[4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]phenoxy]octanoate
CID 102322699
1-O-[(8R,9S,10S,13R,14S,17R)-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-3-yl] 11-O-[4-[(E)-2-[4-[(E)-2-[4-[11-[[(8R,9S,10S,13R,14S,17R)-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-3-yl]oxy]-11-oxoundecanoyl]oxy-2,6-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-3,5-dimethoxyphenyl] undecanedioate
CID 102017394
[(3R,5S,8R,9S,10S,13R,14S,17R)-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-3-yl] 4-nitrobenzoate
CID 14926856
[10,13-dimethyl-17-(5-oxohexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 58805631
[(3S,5S,8R,9S,10S,13R,14S,17R)-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-3-yl] 3,4,5-trifluorobenzoate
CID 100984308

Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-[4-[[(10S,13R,17R)-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-3-yl]oxy]phenyl]prop-2-enoyl]phenoxy]-5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
The IUPAC name of 8-[4-[3-[4-[[(10S,13R,17R)-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-3-yl]oxy]phenyl]prop-2-enoyl]phenoxy]-5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione (CID 87450237) is 8-[4-[3-[4-[[(10S,13R,17R)-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-3-yl]oxy]phenyl]prop-2-enoyl]phenoxy]-5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione.
What is the SMILES notation for 8-[4-[3-[4-[[(10S,13R,17R)-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-3-yl]oxy]phenyl]prop-2-enoyl]phenoxy]-5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
The canonical SMILES for 8-[4-[3-[4-[[(10S,13R,17R)-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-3-yl]oxy]phenyl]prop-2-enoyl]phenoxy]-5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CCC4CC(Oc5ccc(C=CC(=O)c6ccc(Oc7ccc8c(c7)C7C(=O)OC(=O)C7CC8C7CC(=O)OC7=O)cc6)cc5)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 8-[4-[3-[4-[[(10S,13R,17R)-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-3-yl]oxy]phenyl]prop-2-enoyl]phenoxy]-5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
The InChIKey is INVZTPDBTWLAIJ-ZLARZAFZSA-N. The full InChI is InChI=1S/C58H68O9/c1-33(2)7-6-8-34(3)48-22-23-49-43-20-14-37-29-41(25-27-57(37,4)50(43)26-28-58(48,49)5)65-38-15-9-35(10-16-38)11-24-51(59)36-12-17-39(18-13-36)64-40-19-21-42-44(46-32-52(60)66-54(46)61)31-47-53(45(42)30-40)56(63)67-55(47)62/h9-13,15-19,21,24,30,33-34,37,41,43-44,46-50,53H,6-8,14,20,22-23,25-29,31-32H2,1-5H3/t34-,37?,41?,43?,44?,46?,47?,48-,49?,50?,53?,57+,58-/m1/s1.
What are the key properties of 8-[4-[3-[4-[[(10S,13R,17R)-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-3-yl]oxy]phenyl]prop-2-enoyl]phenoxy]-5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione?
8-[4-[3-[4-[[(10S,13R,17R)-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-3-yl]oxy]phenyl]prop-2-enoyl]phenoxy]-5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione has a molecular weight of 909.17 g/mol, XLogP of 12.60, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[3-[4-[[(10S,13R,17R)-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-3-yl]oxy]phenyl]prop-2-enoyl]phenoxy]-5-(2,5-dioxooxolan-3-yl)-3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione is sourced from PubChem (CID 87450237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).