[(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate

C38H56N2O3 — CID 175555294

About [(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate

[(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate (PubChem CID 175555294) has the molecular formula C38H56N2O3 and a molecular weight of 588.88 g/mol. Its IUPAC name is [(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate.

Molecular Properties

• Compound Name: [(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
• PubChem CID: 175555294
• Molecular Formula: C38H56N2O3
• Molecular Weight: 588.88 g/mol
• Exact Mass: 588.43
• IUPAC Name: [(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC(OC(=O)[C@@H](N)Cc5c[nH]c6ccccc56)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C38H56N2O3/c1-23(2)9-8-10-24(3)30-15-16-31-29-14-13-26-20-27(41)21-35(38(26,5)32(29)17-18-37(30,31)4)43-36(42)33(39)19-25-22-40-34-12-7-6-11-28(25)34/h6-7,11-13,22-24,27,29-33,35,40-41H,8-10,14-21,39H2,1-5H3/t24-,27-,29+,30-,31+,32+,33+,35?,37-,38+/m1/s1
• InChIKey: IHCBBNPTNWVZGV-WRYOOUMUSA-N
• XLogP: 7.96
• TPSA: 88.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.88
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	3
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)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate?

The IUPAC name of [(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate (CID 175555294) is [(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate.

What is the SMILES notation for [(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate?

The canonical SMILES for [(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC(OC(=O)[C@@H](N)Cc5c[nH]c6ccccc56)[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate?

The InChIKey is IHCBBNPTNWVZGV-WRYOOUMUSA-N. The full InChI is InChI=1S/C38H56N2O3/c1-23(2)9-8-10-24(3)30-15-16-31-29-14-13-26-20-27(41)21-35(38(26,5)32(29)17-18-37(30,31)4)43-36(42)33(39)19-25-22-40-34-12-7-6-11-28(25)34/h6-7,11-13,22-24,27,29-33,35,40-41H,8-10,14-21,39H2,1-5H3/t24-,27-,29+,30-,31+,32+,33+,35?,37-,38+/m1/s1.

What are the key properties of [(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate?

[(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate has a molecular weight of 588.88 g/mol, XLogP of 7.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 175555294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).