3-acetyl-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]benzamide

C43H59N3O5 — CID 71497600

IUPAC3-acetyl-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]benzamide
SMILESCC(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN([C@H]3C[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]([C@@H](C)O)CC[C@@H]54)C[C@@H]3O)CC2)c1
InChIInChI=1S/C43H59N3O5/c1-27(47)30-11-8-12-31(24-30)40(50)44-37(23-29-9-6-5-7-10-29)41(51)46-21-19-45(20-22-46)38-26-43(4)32(25-39(38)49)13-14-33-35-16-15-34(28(2)48)42(35,3)18-17-36(33)43/h5-12,24,28,32-39,48-49H,13-23,25-26H2,1-4H3,(H,44,50)/t28-,32+,33+,34-,35+,36+,37+,38+,39+,42-,43+/m1/s1
InChIKeyYSPQUUVPUZFWMV-WUZOGVONSA-N
MW697.96 g/mol
LogP5.75
Rot. Bonds8

About 3-acetyl-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]benzamide

3-acetyl-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]benzamide (PubChem CID 71497600) has the molecular formula C43H59N3O5 and a molecular weight of 697.96 g/mol. Its IUPAC name is 3-acetyl-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]benzamide.

Molecular Properties

Compound Name3-acetyl-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]benzamide
PubChem CID71497600
Molecular FormulaC43H59N3O5
Molecular Weight697.96 g/mol
Exact Mass697.45
IUPAC Name3-acetyl-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]benzamide
SMILESCC(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN([C@H]3C[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]([C@@H](C)O)CC[C@@H]54)C[C@@H]3O)CC2)c1
InChIInChI=1S/C43H59N3O5/c1-27(47)30-11-8-12-31(24-30)40(50)44-37(23-29-9-6-5-7-10-29)41(51)46-21-19-45(20-22-46)38-26-43(4)32(25-39(38)49)13-14-33-35-16-15-34(28(2)48)42(35,3)18-17-36(33)43/h5-12,24,28,32-39,48-49H,13-23,25-26H2,1-4H3,(H,44,50)/t28-,32+,33+,34-,35+,36+,37+,38+,39+,42-,43+/m1/s1
InChIKeyYSPQUUVPUZFWMV-WUZOGVONSA-N
XLogP5.75
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.96
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-acetyl-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]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-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]benzamide?
The IUPAC name of 3-acetyl-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]benzamide (CID 71497600) is 3-acetyl-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]benzamide.
What is the SMILES notation for 3-acetyl-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]benzamide?
The canonical SMILES for 3-acetyl-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]benzamide is CC(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCN([C@H]3C[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]([C@@H](C)O)CC[C@@H]54)C[C@@H]3O)CC2)c1.
What is the InChIKey of 3-acetyl-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]benzamide?
The InChIKey is YSPQUUVPUZFWMV-WUZOGVONSA-N. The full InChI is InChI=1S/C43H59N3O5/c1-27(47)30-11-8-12-31(24-30)40(50)44-37(23-29-9-6-5-7-10-29)41(51)46-21-19-45(20-22-46)38-26-43(4)32(25-39(38)49)13-14-33-35-16-15-34(28(2)48)42(35,3)18-17-36(33)43/h5-12,24,28,32-39,48-49H,13-23,25-26H2,1-4H3,(H,44,50)/t28-,32+,33+,34-,35+,36+,37+,38+,39+,42-,43+/m1/s1.
What are the key properties of 3-acetyl-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]benzamide?
3-acetyl-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]benzamide has a molecular weight of 697.96 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-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]benzamide is sourced from PubChem (CID 71497600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).