(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pentan-1-one

C29H47NO3 — CID 169312242

About (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pentan-1-one

(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pentan-1-one (PubChem CID 169312242) has the molecular formula C29H47NO3 and a molecular weight of 457.70 g/mol. Its IUPAC name is (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pentan-1-one
• PubChem CID: 169312242
• Molecular Formula: C29H47NO3
• Molecular Weight: 457.70 g/mol
• Exact Mass: 457.36
• IUPAC Name: (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pentan-1-one
• SMILES: C[C@H](CCC(=O)N1CC[C@H](CO)C1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C29H47NO3/c1-19(4-9-27(33)30-15-12-20(17-30)18-31)24-7-8-25-23-6-5-21-16-22(32)10-13-28(21,2)26(23)11-14-29(24,25)3/h5,19-20,22-26,31-32H,4,6-18H2,1-3H3/t19-,20+,22+,23+,24-,25+,26+,28+,29-/m1/s1
• InChIKey: OKCZIQARQQUEDX-NRPUAGBSSA-N
• XLogP: 5.18
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.70
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pentan-1-one?

The IUPAC name of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pentan-1-one (CID 169312242) is (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pentan-1-one.

What is the SMILES notation for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pentan-1-one?

The canonical SMILES for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pentan-1-one is C[C@H](CCC(=O)N1CC[C@H](CO)C1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pentan-1-one?

The InChIKey is OKCZIQARQQUEDX-NRPUAGBSSA-N. The full InChI is InChI=1S/C29H47NO3/c1-19(4-9-27(33)30-15-12-20(17-30)18-31)24-7-8-25-23-6-5-21-16-22(32)10-13-28(21,2)26(23)11-14-29(24,25)3/h5,19-20,22-26,31-32H,4,6-18H2,1-3H3/t19-,20+,22+,23+,24-,25+,26+,28+,29-/m1/s1.

What are the key properties of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pentan-1-one?

(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pentan-1-one has a molecular weight of 457.70 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]pentan-1-one is sourced from PubChem (CID 169312242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).