[10,13-dimethyl-17-[5-oxo-5-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethylamino]pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-hydroxy-6-oxohept-4-enoate

C49H65N3O8 — CID 58400310

IUPAC[10,13-dimethyl-17-[5-oxo-5-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethylamino]pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-hydroxy-6-oxohept-4-enoate
SMILESCC(=O)C=C(O)CCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(=O)NCCNC(=O)c4cc5cc6c7c(c5oc4=O)CCCN7CCC6)CCC32)C1
InChIInChI=1S/C49H65N3O8/c1-29(9-15-42(55)50-21-22-51-46(57)38-27-32-26-31-7-5-23-52-24-6-8-37(44(31)52)45(32)60-47(38)58)39-13-14-40-36-12-10-33-28-35(59-43(56)16-11-34(54)25-30(2)53)17-19-48(33,3)41(36)18-20-49(39,40)4/h10,25-27,29,35-36,39-41,54H,5-9,11-24,28H2,1-4H3,(H,50,55)(H,51,57)
InChIKeyFROYGMPCNGLBFD-UHFFFAOYSA-N
MW824.07 g/mol
LogP8.06
Rot. Bonds13

About [10,13-dimethyl-17-[5-oxo-5-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethylamino]pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-hydroxy-6-oxohept-4-enoate

[10,13-dimethyl-17-[5-oxo-5-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethylamino]pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-hydroxy-6-oxohept-4-enoate (PubChem CID 58400310) has the molecular formula C49H65N3O8 and a molecular weight of 824.07 g/mol. Its IUPAC name is [10,13-dimethyl-17-[5-oxo-5-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethylamino]pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-hydroxy-6-oxohept-4-enoate.

Molecular Properties

Compound Name[10,13-dimethyl-17-[5-oxo-5-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethylamino]pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-hydroxy-6-oxohept-4-enoate
PubChem CID58400310
Molecular FormulaC49H65N3O8
Molecular Weight824.07 g/mol
Exact Mass823.48
IUPAC Name[10,13-dimethyl-17-[5-oxo-5-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethylamino]pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-hydroxy-6-oxohept-4-enoate
SMILESCC(=O)C=C(O)CCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(=O)NCCNC(=O)c4cc5cc6c7c(c5oc4=O)CCCN7CCC6)CCC32)C1
InChIInChI=1S/C49H65N3O8/c1-29(9-15-42(55)50-21-22-51-46(57)38-27-32-26-31-7-5-23-52-24-6-8-37(44(31)52)45(32)60-47(38)58)39-13-14-40-36-12-10-33-28-35(59-43(56)16-11-34(54)25-30(2)53)17-19-48(33,3)41(36)18-20-49(39,40)4/h10,25-27,29,35-36,39-41,54H,5-9,11-24,28H2,1-4H3,(H,50,55)(H,51,57)
InChIKeyFROYGMPCNGLBFD-UHFFFAOYSA-N
XLogP8.06
TPSA155.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.07
LogP ≤ 58.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [10,13-dimethyl-17-[5-oxo-5-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethylamino]pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-hydroxy-6-oxohept-4-enoate with MolForge

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Related Compounds

4-[[(3S,10R,13R)-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]oxy]-4-oxobutanoic acid
CID 137392566
4-[[(3S,8S,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]oxy]-4-oxobutanoic acid
CID 154929912
2-[[4-[[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]oxy]-4-oxobutanoyl]amino]acetic acid
CID 77465191
1-O-[(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] 4-O-[(3S,8S,9R,10S,13S,14S,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] butanedioate
CID 124897766
2-[[4-[[(3S,10R,13R)-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]oxy]-4-oxobutanoyl]amino]ethyl-(2-hydroxyethyl)-dimethylazanium
CID 10212015
3-[[(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]oxy]-3-oxopropanoic acid
CID 58391301
[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] 4-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethylamino]-4-oxobutanoate
CID 172873144
[(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] 3-cyclohexylpropanoate
CID 124901396
[(8R,9R,10S,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] 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
CID 169032310
[(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-[(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
CID 44661609
(4R)-4-[(3S,8R,9R,10R,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 124900875
7-[[(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]oxy]-7-oxoheptanoic acid
CID 101255837

Frequently Asked Questions

What is the IUPAC name of [10,13-dimethyl-17-[5-oxo-5-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethylamino]pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-hydroxy-6-oxohept-4-enoate?
The IUPAC name of [10,13-dimethyl-17-[5-oxo-5-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethylamino]pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-hydroxy-6-oxohept-4-enoate (CID 58400310) is [10,13-dimethyl-17-[5-oxo-5-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethylamino]pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-hydroxy-6-oxohept-4-enoate.
What is the SMILES notation for [10,13-dimethyl-17-[5-oxo-5-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethylamino]pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-hydroxy-6-oxohept-4-enoate?
The canonical SMILES for [10,13-dimethyl-17-[5-oxo-5-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethylamino]pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-hydroxy-6-oxohept-4-enoate is CC(=O)C=C(O)CCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(=O)NCCNC(=O)c4cc5cc6c7c(c5oc4=O)CCCN7CCC6)CCC32)C1.
What is the InChIKey of [10,13-dimethyl-17-[5-oxo-5-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethylamino]pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-hydroxy-6-oxohept-4-enoate?
The InChIKey is FROYGMPCNGLBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H65N3O8/c1-29(9-15-42(55)50-21-22-51-46(57)38-27-32-26-31-7-5-23-52-24-6-8-37(44(31)52)45(32)60-47(38)58)39-13-14-40-36-12-10-33-28-35(59-43(56)16-11-34(54)25-30(2)53)17-19-48(33,3)41(36)18-20-49(39,40)4/h10,25-27,29,35-36,39-41,54H,5-9,11-24,28H2,1-4H3,(H,50,55)(H,51,57).
What are the key properties of [10,13-dimethyl-17-[5-oxo-5-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethylamino]pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-hydroxy-6-oxohept-4-enoate?
[10,13-dimethyl-17-[5-oxo-5-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethylamino]pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-hydroxy-6-oxohept-4-enoate has a molecular weight of 824.07 g/mol, XLogP of 8.06, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [10,13-dimethyl-17-[5-oxo-5-[2-[(4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carbonyl)amino]ethylamino]pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-hydroxy-6-oxohept-4-enoate is sourced from PubChem (CID 58400310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).