[2-[(8S,9S,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-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate

C33H43NO6 — CID 124904714

About [2-[(8S,9S,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-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate

[2-[(8S,9S,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-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate (PubChem CID 124904714) has the molecular formula C33H43NO6 and a molecular weight of 549.71 g/mol. Its IUPAC name is [2-[(8S,9S,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-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate.

Molecular Properties

• Compound Name: [2-[(8S,9S,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-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate
• PubChem CID: 124904714
• Molecular Formula: C33H43NO6
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.31
• IUPAC Name: [2-[(8S,9S,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-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate
• SMILES: C[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]3CC[C@@]21C)c1ccccc1
• InChI: InChI=1S/C33H43NO6/c1-21(22-7-5-4-6-8-22)34-29(37)11-12-30(38)40-20-28(36)33(39)18-15-27-25-10-9-23-19-24(35)13-16-31(23,2)26(25)14-17-32(27,33)3/h4-8,19,21,25-27,39H,9-18,20H2,1-3H3,(H,34,37)/t21-,25-,26-,27+,31-,32-,33-/m0/s1
• InChIKey: VIEYZFXQTPXFTM-FBVCEFEFSA-N
• XLogP: 5.02
• TPSA: 109.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,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-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate?

The IUPAC name of [2-[(8S,9S,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-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate (CID 124904714) is [2-[(8S,9S,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-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate.

What is the SMILES notation for [2-[(8S,9S,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-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate?

The canonical SMILES for [2-[(8S,9S,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-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate is C[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]3CC[C@@]21C)c1ccccc1.

What is the InChIKey of [2-[(8S,9S,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-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate?

The InChIKey is VIEYZFXQTPXFTM-FBVCEFEFSA-N. The full InChI is InChI=1S/C33H43NO6/c1-21(22-7-5-4-6-8-22)34-29(37)11-12-30(38)40-20-28(36)33(39)18-15-27-25-10-9-23-19-24(35)13-16-31(23,2)26(25)14-17-32(27,33)3/h4-8,19,21,25-27,39H,9-18,20H2,1-3H3,(H,34,37)/t21-,25-,26-,27+,31-,32-,33-/m0/s1.

What are the key properties of [2-[(8S,9S,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-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate?

[2-[(8S,9S,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-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate has a molecular weight of 549.71 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,9S,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-oxo-4-[[(1S)-1-phenylethyl]amino]butanoate is sourced from PubChem (CID 124904714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).