[2-[(8R,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(3-imidazolidin-1-ylpropylamino)-4-oxobutanoate

C31H47N3O6 — CID 162813047

IUPAC[2-[(8R,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(3-imidazolidin-1-ylpropylamino)-4-oxobutanoate
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCN1CCNC1
InChIInChI=1S/C31H47N3O6/c1-29-11-8-22(35)18-21(29)4-5-23-24(29)9-12-30(2)25(23)10-13-31(30,39)26(36)19-40-28(38)7-6-27(37)33-14-3-16-34-17-15-32-20-34/h18,23-25,32,39H,3-17,19-20H2,1-2H3,(H,33,37)/t23-,24-,25-,29+,30-,31+/m1/s1
InChIKeyXVCRFUHDXWFQLN-FSUQIAOFSA-N
MW557.73 g/mol
LogP2.51
Rot. Bonds10

About [2-[(8R,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(3-imidazolidin-1-ylpropylamino)-4-oxobutanoate

[2-[(8R,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(3-imidazolidin-1-ylpropylamino)-4-oxobutanoate (PubChem CID 162813047) has the molecular formula C31H47N3O6 and a molecular weight of 557.73 g/mol. Its IUPAC name is [2-[(8R,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(3-imidazolidin-1-ylpropylamino)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[(8R,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(3-imidazolidin-1-ylpropylamino)-4-oxobutanoate
PubChem CID162813047
Molecular FormulaC31H47N3O6
Molecular Weight557.73 g/mol
Exact Mass557.35
IUPAC Name[2-[(8R,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(3-imidazolidin-1-ylpropylamino)-4-oxobutanoate
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCN1CCNC1
InChIInChI=1S/C31H47N3O6/c1-29-11-8-22(35)18-21(29)4-5-23-24(29)9-12-30(2)25(23)10-13-31(30,39)26(36)19-40-28(38)7-6-27(37)33-14-3-16-34-17-15-32-20-34/h18,23-25,32,39H,3-17,19-20H2,1-2H3,(H,33,37)/t23-,24-,25-,29+,30-,31+/m1/s1
InChIKeyXVCRFUHDXWFQLN-FSUQIAOFSA-N
XLogP2.51
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.73
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-[(8R,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(3-imidazolidin-1-ylpropylamino)-4-oxobutanoate with MolForge

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Related Compounds

[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-(3-imidazolidin-3-ium-1-ylpropylamino)-4-oxobutanoate
CID 162813038
6-[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoic acid
CID 4839493
[2-[(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(cyclohexylmethylamino)-4-oxobutanoate
CID 124898378
[2-[(8S,9S,10R,13R,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[2-(4-fluorophenyl)ethylamino]-4-oxobutanoate
CID 163037699
[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutanoate
CID 4271736
4-[[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]methyl]benzoic acid
CID 3670345
[2-[(8R,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[6-[2-(3,4-dihydroxyphenyl)ethylamino]-6-oxohexyl]amino]-4-oxobutanoate
CID 124507190
sodium 4-[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate
CID 23706266
2-[[4-[2-[(10R,13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 135639368
(2R)-2-[[4-[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 95371924
(2S)-2-hydroxy-4-[[4-[2-[(8R,9R,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3,3-dimethylbutanoic acid
CID 124901352
2-hydroxy-4-[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]-3,3-dimethylbutanoic acid
CID 3664527

Frequently Asked Questions

What is the IUPAC name of [2-[(8R,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(3-imidazolidin-1-ylpropylamino)-4-oxobutanoate?
The IUPAC name of [2-[(8R,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(3-imidazolidin-1-ylpropylamino)-4-oxobutanoate (CID 162813047) is [2-[(8R,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(3-imidazolidin-1-ylpropylamino)-4-oxobutanoate.
What is the SMILES notation for [2-[(8R,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(3-imidazolidin-1-ylpropylamino)-4-oxobutanoate?
The canonical SMILES for [2-[(8R,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(3-imidazolidin-1-ylpropylamino)-4-oxobutanoate is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCN1CCNC1.
What is the InChIKey of [2-[(8R,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(3-imidazolidin-1-ylpropylamino)-4-oxobutanoate?
The InChIKey is XVCRFUHDXWFQLN-FSUQIAOFSA-N. The full InChI is InChI=1S/C31H47N3O6/c1-29-11-8-22(35)18-21(29)4-5-23-24(29)9-12-30(2)25(23)10-13-31(30,39)26(36)19-40-28(38)7-6-27(37)33-14-3-16-34-17-15-32-20-34/h18,23-25,32,39H,3-17,19-20H2,1-2H3,(H,33,37)/t23-,24-,25-,29+,30-,31+/m1/s1.
What are the key properties of [2-[(8R,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(3-imidazolidin-1-ylpropylamino)-4-oxobutanoate?
[2-[(8R,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(3-imidazolidin-1-ylpropylamino)-4-oxobutanoate has a molecular weight of 557.73 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8R,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(3-imidazolidin-1-ylpropylamino)-4-oxobutanoate is sourced from PubChem (CID 162813047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).