1-[(2S)-2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one

C32H53N3O4 — CID 16656360

IUPAC1-[(2S)-2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC[C@H]1C(=O)N1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]43)C[C@@H]2O)CC1
InChIInChI=1S/C32H53N3O4/c1-20(2)29(38)35-13-5-6-25(35)30(39)34-16-14-33(15-17-34)26-19-32(4)21(18-27(26)36)7-8-22-23-9-10-28(37)31(23,3)12-11-24(22)32/h20-28,36-37H,5-19H2,1-4H3/t21-,22-,23-,24-,25-,26-,27-,28-,31-,32-/m0/s1
InChIKeyKOWIFWRPNZAEHM-GDVWXNPYSA-N
MW543.79 g/mol
LogP3.52
Rot. Bonds3

About 1-[(2S)-2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one

1-[(2S)-2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one (PubChem CID 16656360) has the molecular formula C32H53N3O4 and a molecular weight of 543.79 g/mol. Its IUPAC name is 1-[(2S)-2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one
PubChem CID16656360
Molecular FormulaC32H53N3O4
Molecular Weight543.79 g/mol
Exact Mass543.40
IUPAC Name1-[(2S)-2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCC[C@H]1C(=O)N1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]43)C[C@@H]2O)CC1
InChIInChI=1S/C32H53N3O4/c1-20(2)29(38)35-13-5-6-25(35)30(39)34-16-14-33(15-17-34)26-19-32(4)21(18-27(26)36)7-8-22-23-9-10-28(37)31(23,3)12-11-24(22)32/h20-28,36-37H,5-19H2,1-4H3/t21-,22-,23-,24-,25-,26-,27-,28-,31-,32-/m0/s1
InChIKeyKOWIFWRPNZAEHM-GDVWXNPYSA-N
XLogP3.52
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.79
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one with MolForge

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Related Compounds

N-[(2S)-1-[(2S)-2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-phenylacetamide
CID 16656621
(2S)-N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]-1-propanoylpyrrolidine-2-carboxamide
CID 16656477
N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2-methylpropanamide
CID 16656388
1-[4-[(2S,3S,10S,13S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]nonan-1-one
CID 25014971
(2S)-1-(2-cyclohexylacetyl)-N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 16656717
3-cyclopentyl-N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]propanamide
CID 16656358
N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]hexanamide
CID 16656669
2-cyclohexyl-N-[2-[[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]acetamide
CID 16656475
[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-[(2S)-1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 118717545
10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 20525615
(10S,13S)-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 146156992
N-[(2S)-1-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]naphthalene-2-carboxamide
CID 71497044

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(2S)-2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one (CID 16656360) is 1-[(2S)-2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCC[C@H]1C(=O)N1CCN([C@H]2C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]43)C[C@@H]2O)CC1.
What is the InChIKey of 1-[(2S)-2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one?
The InChIKey is KOWIFWRPNZAEHM-GDVWXNPYSA-N. The full InChI is InChI=1S/C32H53N3O4/c1-20(2)29(38)35-13-5-6-25(35)30(39)34-16-14-33(15-17-34)26-19-32(4)21(18-27(26)36)7-8-22-23-9-10-28(37)31(23,3)12-11-24(22)32/h20-28,36-37H,5-19H2,1-4H3/t21-,22-,23-,24-,25-,26-,27-,28-,31-,32-/m0/s1.
What are the key properties of 1-[(2S)-2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one?
1-[(2S)-2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one has a molecular weight of 543.79 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 16656360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).