[(3S,5S,8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate

C28H43NO3 — CID 7079289

About [(3S,5S,8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate

[(3S,5S,8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate (PubChem CID 7079289) has the molecular formula C28H43NO3 and a molecular weight of 441.66 g/mol. Its IUPAC name is [(3S,5S,8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate.

Molecular Properties

• Compound Name: [(3S,5S,8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate
• PubChem CID: 7079289
• Molecular Formula: C28H43NO3
• Molecular Weight: 441.66 g/mol
• Exact Mass: 441.32
• IUPAC Name: [(3S,5S,8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate
• SMILES: CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCN5CCCC5)CC[C@]4(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C28H43NO3/c1-19(30)23-8-9-24-22-7-6-20-18-21(32-26(31)12-17-29-15-4-5-16-29)10-13-27(20,2)25(22)11-14-28(23,24)3/h8,20-22,24-25H,4-7,9-18H2,1-3H3/t20-,21-,22-,24-,25+,27-,28+/m0/s1
• InChIKey: LCHQKKCWNVVBHJ-NJCKDEDWSA-N
• XLogP: 5.55
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.66
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate?

The IUPAC name of [(3S,5S,8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate (CID 7079289) is [(3S,5S,8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate.

What is the SMILES notation for [(3S,5S,8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate?

The canonical SMILES for [(3S,5S,8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate is CC(=O)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(=O)CCN5CCCC5)CC[C@]4(C)[C@@H]3CC[C@]12C.

What is the InChIKey of [(3S,5S,8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate?

The InChIKey is LCHQKKCWNVVBHJ-NJCKDEDWSA-N. The full InChI is InChI=1S/C28H43NO3/c1-19(30)23-8-9-24-22-7-6-20-18-21(32-26(31)12-17-29-15-4-5-16-29)10-13-27(20,2)25(22)11-14-28(23,24)3/h8,20-22,24-25H,4-7,9-18H2,1-3H3/t20-,21-,22-,24-,25+,27-,28+/m0/s1.

What are the key properties of [(3S,5S,8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate?

[(3S,5S,8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate has a molecular weight of 441.66 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,8R,9R,10S,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 7079289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).