[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-3-yl] 2-aminopropanoate

C30H51NO2 — CID 166170877

About [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-3-yl] 2-aminopropanoate

[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-3-yl] 2-aminopropanoate (PubChem CID 166170877) has the molecular formula C30H51NO2 and a molecular weight of 457.74 g/mol. Its IUPAC name is [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-3-yl] 2-aminopropanoate.

Molecular Properties

• Compound Name: [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-3-yl] 2-aminopropanoate
• PubChem CID: 166170877
• Molecular Formula: C30H51NO2
• Molecular Weight: 457.74 g/mol
• Exact Mass: 457.39
• IUPAC Name: [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-3-yl] 2-aminopropanoate
• SMILES: CC(C)CCC[C@@H](C)C1CCC2C3CC=C4CC(OC(=O)C(C)N)CCC4(C)C3CCC21C
• InChI: InChI=1S/C30H51NO2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(33-28(32)21(4)31)14-16-29(22,5)27(24)15-17-30(25,26)6/h10,19-21,23-27H,7-9,11-18,31H2,1-6H3/t20-,21?,23?,24?,25?,26?,27?,29?,30?/m1/s1
• InChIKey: PLPILXJIRNEWOA-QNCLDVRXSA-N
• XLogP: 7.29
• TPSA: 52.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.74
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
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 [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-3-yl] 2-aminopropanoate?

The IUPAC name of [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-3-yl] 2-aminopropanoate (CID 166170877) is [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-3-yl] 2-aminopropanoate.

What is the SMILES notation for [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-3-yl] 2-aminopropanoate?

The canonical SMILES for [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-3-yl] 2-aminopropanoate is CC(C)CCC[C@@H](C)C1CCC2C3CC=C4CC(OC(=O)C(C)N)CCC4(C)C3CCC21C.

What is the InChIKey of [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-3-yl] 2-aminopropanoate?

The InChIKey is PLPILXJIRNEWOA-QNCLDVRXSA-N. The full InChI is InChI=1S/C30H51NO2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(33-28(32)21(4)31)14-16-29(22,5)27(24)15-17-30(25,26)6/h10,19-21,23-27H,7-9,11-18,31H2,1-6H3/t20-,21?,23?,24?,25?,26?,27?,29?,30?/m1/s1.

What are the key properties of [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-3-yl] 2-aminopropanoate?

[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-3-yl] 2-aminopropanoate has a molecular weight of 457.74 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [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-3-yl] 2-aminopropanoate is sourced from PubChem (CID 166170877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).