[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-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoate

C33H47NO6 — CID 124900832

IUPAC[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-[2-(cyclohexen-1-yl)ethylamino]-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)NCCC1=CCCCC1
InChIInChI=1S/C33H47NO6/c1-31-16-12-24(35)20-23(31)8-9-25-26(31)13-17-32(2)27(25)14-18-33(32,39)28(36)21-40-30(38)11-10-29(37)34-19-15-22-6-4-3-5-7-22/h6,20,25-27,39H,3-5,7-19,21H2,1-2H3,(H,34,37)/t25-,26-,27+,31+,32+,33+/m1/s1
InChIKeyYLDXDJDYDUJIIP-IAEJQSSVSA-N
MW553.74 g/mol
LogP5.15
Rot. Bonds9

About [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-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoate

[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-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoate (PubChem CID 124900832) has the molecular formula C33H47NO6 and a molecular weight of 553.74 g/mol. Its IUPAC name is [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-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name[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-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoate
PubChem CID124900832
Molecular FormulaC33H47NO6
Molecular Weight553.74 g/mol
Exact Mass553.34
IUPAC Name[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-[2-(cyclohexen-1-yl)ethylamino]-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)NCCC1=CCCCC1
InChIInChI=1S/C33H47NO6/c1-31-16-12-24(35)20-23(31)8-9-25-26(31)13-17-32(2)27(25)14-18-33(32,39)28(36)21-40-30(38)11-10-29(37)34-19-15-22-6-4-3-5-7-22/h6,20,25-27,39H,3-5,7-19,21H2,1-2H3,(H,34,37)/t25-,26-,27+,31+,32+,33+/m1/s1
InChIKeyYLDXDJDYDUJIIP-IAEJQSSVSA-N
XLogP5.15
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.74
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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-[2-(cyclohexen-1-yl)ethylamino]-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-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutanoate
CID 4271736
[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
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-[(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
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-[[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
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
[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
[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
[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-oxoethyl] 4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutanoate
CID 44666196
[2-[(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-[(2,3-dimethoxyphenyl)methylamino]-4-oxobutanoate
CID 44660605

Frequently Asked Questions

What is the IUPAC name of [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-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoate?
The IUPAC name of [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-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoate (CID 124900832) is [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-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoate.
What is the SMILES notation for [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-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoate?
The canonical SMILES for [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-[2-(cyclohexen-1-yl)ethylamino]-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)NCCC1=CCCCC1.
What is the InChIKey of [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-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoate?
The InChIKey is YLDXDJDYDUJIIP-IAEJQSSVSA-N. The full InChI is InChI=1S/C33H47NO6/c1-31-16-12-24(35)20-23(31)8-9-25-26(31)13-17-32(2)27(25)14-18-33(32,39)28(36)21-40-30(38)11-10-29(37)34-19-15-22-6-4-3-5-7-22/h6,20,25-27,39H,3-5,7-19,21H2,1-2H3,(H,34,37)/t25-,26-,27+,31+,32+,33+/m1/s1.
What are the key properties of [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-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoate?
[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-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoate has a molecular weight of 553.74 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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-[2-(cyclohexen-1-yl)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 124900832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).