[(9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-aminopropanoate

C31H53NO2 — CID 177154522

About [(9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-aminopropanoate

[(9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-aminopropanoate (PubChem CID 177154522) has the molecular formula C31H53NO2 and a molecular weight of 471.77 g/mol. Its IUPAC name is [(9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-aminopropanoate.

Molecular Properties

• Compound Name: [(9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-aminopropanoate
• PubChem CID: 177154522
• Molecular Formula: C31H53NO2
• Molecular Weight: 471.77 g/mol
• Exact Mass: 471.41
• IUPAC Name: [(9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-aminopropanoate
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3(C)CC=C4CC(OC(=O)CCN)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C31H53NO2/c1-21(2)8-7-9-22(3)25-10-11-26-30(25,5)18-14-27-29(4)17-13-24(34-28(33)15-19-32)20-23(29)12-16-31(26,27)6/h12,21-22,24-27H,7-11,13-20,32H2,1-6H3/t22-,24?,25-,26-,27-,29+,30-,31?/m1/s1
• InChIKey: LAOADWRALXEEAM-SZGDECGRSA-N
• XLogP: 7.68
• TPSA: 52.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.77
LogP ≤ 5	7.68
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 [(9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-aminopropanoate?

The IUPAC name of [(9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-aminopropanoate (CID 177154522) is [(9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-aminopropanoate.

What is the SMILES notation for [(9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-aminopropanoate?

The canonical SMILES for [(9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-aminopropanoate is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3(C)CC=C4CC(OC(=O)CCN)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-aminopropanoate?

The InChIKey is LAOADWRALXEEAM-SZGDECGRSA-N. The full InChI is InChI=1S/C31H53NO2/c1-21(2)8-7-9-22(3)25-10-11-26-30(25,5)18-14-27-29(4)17-13-24(34-28(33)15-19-32)20-23(29)12-16-31(26,27)6/h12,21-22,24-27H,7-11,13-20,32H2,1-6H3/t22-,24?,25-,26-,27-,29+,30-,31?/m1/s1.

What are the key properties of [(9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-aminopropanoate?

[(9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-aminopropanoate has a molecular weight of 471.77 g/mol, XLogP of 7.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-aminopropanoate is sourced from PubChem (CID 177154522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).