2-[[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

C34H57NO6 — CID 144731642

About 2-[[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

2-[[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (PubChem CID 144731642) has the molecular formula C34H57NO6 and a molecular weight of 575.83 g/mol. Its IUPAC name is 2-[[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.

Molecular Properties

• Compound Name: 2-[[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
• PubChem CID: 144731642
• Molecular Formula: C34H57NO6
• Molecular Weight: 575.83 g/mol
• Exact Mass: 575.42
• IUPAC Name: 2-[[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
• SMILES: CC(C)CCCC[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OC(=O)NCCOC(=O)C(C)(CO)CO)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C34H57NO6/c1-23(2)8-6-7-9-24-11-13-28-27-12-10-25-20-26(14-16-34(25,5)29(27)15-17-33(24,28)4)41-31(39)35-18-19-40-30(38)32(3,21-36)22-37/h10,23-24,26-29,36-37H,6-9,11-22H2,1-5H3,(H,35,39)/t24-,26?,27-,28-,29-,33+,34-/m0/s1
• InChIKey: IBFUIIZQMSVGDI-HHJCRTFFSA-N
• XLogP: 6.41
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.83
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

The IUPAC name of 2-[[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (CID 144731642) is 2-[[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.

What is the SMILES notation for 2-[[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

The canonical SMILES for 2-[[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is CC(C)CCCC[C@H]1CC[C@H]2[C@@H]3CC=C4CC(OC(=O)NCCOC(=O)C(C)(CO)CO)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 2-[[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

The InChIKey is IBFUIIZQMSVGDI-HHJCRTFFSA-N. The full InChI is InChI=1S/C34H57NO6/c1-23(2)8-6-7-9-24-11-13-28-27-12-10-25-20-26(14-16-34(25,5)29(27)15-17-33(24,28)4)41-31(39)35-18-19-40-30(38)32(3,21-36)22-37/h10,23-24,26-29,36-37H,6-9,11-22H2,1-5H3,(H,35,39)/t24-,26?,27-,28-,29-,33+,34-/m0/s1.

What are the key properties of 2-[[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

2-[[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate has a molecular weight of 575.83 g/mol, XLogP of 6.41, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]ethyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is sourced from PubChem (CID 144731642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).