[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-[[(2R,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate

C36H47NO10 — CID 124901942

About [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-[[(2R,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate

[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-[[(2R,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate (PubChem CID 124901942) has the molecular formula C36H47NO10 and a molecular weight of 653.77 g/mol. Its IUPAC name is [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-[[(2R,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [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-[[(2R,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 124901942
• Molecular Formula: C36H47NO10
• Molecular Weight: 653.77 g/mol
• Exact Mass: 653.32
• IUPAC Name: [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-[[(2R,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate
• SMILES: CCOC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)[C@@H](O)c1ccccc1
• InChI: InChI=1S/C36H47NO10/c1-4-46-33(44)31(32(43)21-8-6-5-7-9-21)37-28(41)12-13-29(42)47-20-27(40)36(45)17-15-25-24-11-10-22-18-23(38)14-16-34(22,2)30(24)26(39)19-35(25,36)3/h5-9,18,24-26,30-32,39,43,45H,4,10-17,19-20H2,1-3H3,(H,37,41)/t24-,25+,26-,30-,31+,32-,34-,35-,36-/m0/s1
• InChIKey: DGZOAZONTZPAPL-JGEAMKGSSA-N
• XLogP: 2.89
• TPSA: 176.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.77
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [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-[[(2R,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of [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-[[(2R,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate (CID 124901942) is [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-[[(2R,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for [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-[[(2R,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for [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-[[(2R,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate is CCOC(=O)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)[C@@H](O)c1ccccc1.

What is the InChIKey of [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-[[(2R,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate?

The InChIKey is DGZOAZONTZPAPL-JGEAMKGSSA-N. The full InChI is InChI=1S/C36H47NO10/c1-4-46-33(44)31(32(43)21-8-6-5-7-9-21)37-28(41)12-13-29(42)47-20-27(40)36(45)17-15-25-24-11-10-22-18-23(38)14-16-34(22,2)30(24)26(39)19-35(25,36)3/h5-9,18,24-26,30-32,39,43,45H,4,10-17,19-20H2,1-3H3,(H,37,41)/t24-,25+,26-,30-,31+,32-,34-,35-,36-/m0/s1.

What are the key properties of [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-[[(2R,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate?

[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-[[(2R,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 653.77 g/mol, XLogP of 2.89, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [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-[[(2R,3S)-1-ethoxy-3-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 124901942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).