[2-[(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoate

C30H41N3O7 — CID 124900614

IUPAC[2-[(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoate
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1cnc[nH]1
InChIInChI=1S/C30H41N3O7/c1-28-10-7-20(34)13-18(28)3-4-21-22-8-11-30(39,29(22,2)14-23(35)27(21)28)24(36)16-40-26(38)6-5-25(37)32-12-9-19-15-31-17-33-19/h13,15,17,21-23,27,35,39H,3-12,14,16H2,1-2H3,(H,31,33)(H,32,37)/t21-,22-,23-,27-,28-,29-,30-/m0/s1
InChIKeyHMUZKWHPGFTJTQ-FTZFHBFASA-N
MW555.67 g/mol
LogP2.19
Rot. Bonds9

About [2-[(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoate

[2-[(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoate (PubChem CID 124900614) has the molecular formula C30H41N3O7 and a molecular weight of 555.67 g/mol. Its IUPAC name is [2-[(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name[2-[(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoate
PubChem CID124900614
Molecular FormulaC30H41N3O7
Molecular Weight555.67 g/mol
Exact Mass555.29
IUPAC Name[2-[(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoate
SMILESC[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1cnc[nH]1
InChIInChI=1S/C30H41N3O7/c1-28-10-7-20(34)13-18(28)3-4-21-22-8-11-30(39,29(22,2)14-23(35)27(21)28)24(36)16-40-26(38)6-5-25(37)32-12-9-19-15-31-17-33-19/h13,15,17,21-23,27,35,39H,3-12,14,16H2,1-2H3,(H,31,33)(H,32,37)/t21-,22-,23-,27-,28-,29-,30-/m0/s1
InChIKeyHMUZKWHPGFTJTQ-FTZFHBFASA-N
XLogP2.19
TPSA158.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.67
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [2-[(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoate with MolForge

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Related Compounds

[2-[(10R,13S,17R)-11,17-dihydroxy-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-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoate
CID 44665049
[2-[(8S,9S,10R,11R,13R,14S,17R)-11,17-dihydroxy-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 124905944
[2-(11,17-dihydroxy-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-methoxyphenyl)ethylamino]-4-oxobutanoate
CID 4979047
[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-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-methoxyphenyl)ethylamino]-4-oxobutanoate
CID 124898398
[2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-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-oxo-4-(pyridin-4-ylmethylamino)butanoate
CID 99569928
4-[2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-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-oxobutanoic acid
CID 6400914
[2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-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-oxo-4-(pyridin-3-ylmethylamino)butanoate
CID 99569921
(2S)-2-[[2-[[4-[2-[(8S,9R,10R,11S,13S,14R,17R)-11,17-dihydroxy-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]acetyl]amino]-3-methylbutanoic acid
CID 124905757
4-[[[4-[2-[(8S,9S,10R,11R,13S,14S,17R)-11,17-dihydroxy-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]cyclohexane-1-carboxylic acid
CID 99570223
4-[[[4-[2-[(10R,13S,17R)-11,17-dihydroxy-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]cyclohexane-1-carboxylic acid
CID 44661061
[2-[(8S,9S,10R,11S,13S,14R,17R)-11,17-dihydroxy-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-[[(2S)-butan-2-yl]amino]-4-oxobutanoate
CID 124898331
2-[[(2R)-2-[[4-[2-[(8R,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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-methylbutanoyl]amino]acetic acid
CID 163041699

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoate?
The IUPAC name of [2-[(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoate (CID 124900614) is [2-[(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoate.
What is the SMILES notation for [2-[(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoate?
The canonical SMILES for [2-[(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoate is C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1cnc[nH]1.
What is the InChIKey of [2-[(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoate?
The InChIKey is HMUZKWHPGFTJTQ-FTZFHBFASA-N. The full InChI is InChI=1S/C30H41N3O7/c1-28-10-7-20(34)13-18(28)3-4-21-22-8-11-30(39,29(22,2)14-23(35)27(21)28)24(36)16-40-26(38)6-5-25(37)32-12-9-19-15-31-17-33-19/h13,15,17,21-23,27,35,39H,3-12,14,16H2,1-2H3,(H,31,33)(H,32,37)/t21-,22-,23-,27-,28-,29-,30-/m0/s1.
What are the key properties of [2-[(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoate?
[2-[(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoate has a molecular weight of 555.67 g/mol, XLogP of 2.19, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9R,10R,11S,13S,14S,17R)-11,17-dihydroxy-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-(1H-imidazol-5-yl)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 124900614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).