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

C39H58N2O2 — CID 170057975

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

[(3S,8S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-(1-methylindol-3-yl)propanoate (PubChem CID 170057975) has the molecular formula C39H58N2O2 and a molecular weight of 586.91 g/mol. Its IUPAC name is [(3S,8S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-(1-methylindol-3-yl)propanoate.

Molecular Properties

• Compound Name: [(3S,8S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-(1-methylindol-3-yl)propanoate
• PubChem CID: 170057975
• Molecular Formula: C39H58N2O2
• Molecular Weight: 586.91 g/mol
• Exact Mass: 586.45
• IUPAC Name: [(3S,8S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-(1-methylindol-3-yl)propanoate
• SMILES: CC(C)CCCC(C)C1CCC2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](N)Cc5cn(C)c6ccccc56)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C39H58N2O2/c1-25(2)10-9-11-26(3)32-16-17-33-31-15-14-28-23-29(18-20-38(28,4)34(31)19-21-39(32,33)5)43-37(42)35(40)22-27-24-41(6)36-13-8-7-12-30(27)36/h7-8,12-14,24-26,29,31-35H,9-11,15-23,40H2,1-6H3/t26?,29-,31-,32?,33?,34?,35-,38-,39+/m0/s1
• InChIKey: DPXJWUYDGRXNOQ-BEBRPZIYSA-N
• XLogP: 9.00
• TPSA: 57.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.91
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	1
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 [(3S,8S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-(1-methylindol-3-yl)propanoate?

The IUPAC name of [(3S,8S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-(1-methylindol-3-yl)propanoate (CID 170057975) is [(3S,8S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-(1-methylindol-3-yl)propanoate.

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

The canonical SMILES for [(3S,8S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-(1-methylindol-3-yl)propanoate is CC(C)CCCC(C)C1CCC2[C@@H]3CC=C4C[C@@H](OC(=O)[C@@H](N)Cc5cn(C)c6ccccc56)CC[C@]4(C)C3CC[C@]12C.

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

The InChIKey is DPXJWUYDGRXNOQ-BEBRPZIYSA-N. The full InChI is InChI=1S/C39H58N2O2/c1-25(2)10-9-11-26(3)32-16-17-33-31-15-14-28-23-29(18-20-38(28,4)34(31)19-21-39(32,33)5)43-37(42)35(40)22-27-24-41(6)36-13-8-7-12-30(27)36/h7-8,12-14,24-26,29,31-35H,9-11,15-23,40H2,1-6H3/t26?,29-,31-,32?,33?,34?,35-,38-,39+/m0/s1.

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

[(3S,8S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-(1-methylindol-3-yl)propanoate has a molecular weight of 586.91 g/mol, XLogP of 9.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-(1-methylindol-3-yl)propanoate is sourced from PubChem (CID 170057975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).