[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetate

C33H54N2O3 — CID 11800270

About [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetate

[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetate (PubChem CID 11800270) has the molecular formula C33H54N2O3 and a molecular weight of 526.81 g/mol. Its IUPAC name is [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetate
• PubChem CID: 11800270
• Molecular Formula: C33H54N2O3
• Molecular Weight: 526.81 g/mol
• Exact Mass: 526.41
• IUPAC Name: [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetate
• SMILES: CC(C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CNC(=O)[C@@H]5CCCN5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C33H54N2O3/c1-21(2)8-9-22(3)26-12-13-27-25-11-10-23-19-24(14-16-32(23,4)28(25)15-17-33(26,27)5)38-30(36)20-35-31(37)29-7-6-18-34-29/h10,21-22,24-29,34H,6-9,11-20H2,1-5H3,(H,35,37)/t22-,24-,25+,26-,27+,28+,29+,32+,33-/m1/s1
• InChIKey: ZSEUJTYJCGKBPI-NEMXKJJTSA-N
• XLogP: 6.42
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.81
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetate?

The IUPAC name of [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetate (CID 11800270) is [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetate.

What is the SMILES notation for [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetate?

The canonical SMILES for [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetate is CC(C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CNC(=O)[C@@H]5CCCN5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetate?

The InChIKey is ZSEUJTYJCGKBPI-NEMXKJJTSA-N. The full InChI is InChI=1S/C33H54N2O3/c1-21(2)8-9-22(3)26-12-13-27-25-11-10-23-19-24(14-16-32(23,4)28(25)15-17-33(26,27)5)38-30(36)20-35-31(37)29-7-6-18-34-29/h10,21-22,24-29,34H,6-9,11-20H2,1-5H3,(H,35,37)/t22-,24-,25+,26-,27+,28+,29+,32+,33-/m1/s1.

What are the key properties of [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetate?

[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetate has a molecular weight of 526.81 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetate is sourced from PubChem (CID 11800270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).