2-[[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 2,3,4,4-tetrahydroxybutanoate

C33H55NO8 — CID 77434121

About 2-[[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 2,3,4,4-tetrahydroxybutanoate

2-[[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 2,3,4,4-tetrahydroxybutanoate (PubChem CID 77434121) has the molecular formula C33H55NO8 and a molecular weight of 593.80 g/mol. Its IUPAC name is 2-[[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 2,3,4,4-tetrahydroxybutanoate.

Molecular Properties

• Compound Name: 2-[[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 2,3,4,4-tetrahydroxybutanoate
• PubChem CID: 77434121
• Molecular Formula: C33H55NO8
• Molecular Weight: 593.80 g/mol
• Exact Mass: 593.39
• IUPAC Name: 2-[[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 2,3,4,4-tetrahydroxybutanoate
• SMILES: CC(C)CCCCC1CCC2C3CC=C4CC(OC(=O)NCCOC(=O)C(O)C(O)C(O)O)CCC4(C)C3CCC12C
• InChI: InChI=1S/C33H55NO8/c1-20(2)7-5-6-8-21-10-12-25-24-11-9-22-19-23(13-15-33(22,4)26(24)14-16-32(21,25)3)42-31(40)34-17-18-41-30(39)28(36)27(35)29(37)38/h9,20-21,23-29,35-38H,5-8,10-19H2,1-4H3,(H,34,40)
• InChIKey: JETFUHGMZZGULQ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 145.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.80
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[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 2,3,4,4-tetrahydroxybutanoate?

The IUPAC name of 2-[[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 2,3,4,4-tetrahydroxybutanoate (CID 77434121) is 2-[[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 2,3,4,4-tetrahydroxybutanoate.

What is the SMILES notation for 2-[[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 2,3,4,4-tetrahydroxybutanoate?

The canonical SMILES for 2-[[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 2,3,4,4-tetrahydroxybutanoate is CC(C)CCCCC1CCC2C3CC=C4CC(OC(=O)NCCOC(=O)C(O)C(O)C(O)O)CCC4(C)C3CCC12C.

What is the InChIKey of 2-[[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 2,3,4,4-tetrahydroxybutanoate?

The InChIKey is JETFUHGMZZGULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55NO8/c1-20(2)7-5-6-8-21-10-12-25-24-11-9-22-19-23(13-15-33(22,4)26(24)14-16-32(21,25)3)42-31(40)34-17-18-41-30(39)28(36)27(35)29(37)38/h9,20-21,23-29,35-38H,5-8,10-19H2,1-4H3,(H,34,40).

What are the key properties of 2-[[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 2,3,4,4-tetrahydroxybutanoate?

2-[[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 2,3,4,4-tetrahydroxybutanoate has a molecular weight of 593.80 g/mol, XLogP of 4.45, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[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 2,3,4,4-tetrahydroxybutanoate is sourced from PubChem (CID 77434121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).