7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-N-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide

C35H51N3O5S — CID 138550744

About 7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-N-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide

7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-N-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide (PubChem CID 138550744) has the molecular formula C35H51N3O5S and a molecular weight of 625.88 g/mol. Its IUPAC name is 7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-N-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide.

Molecular Properties

• Compound Name: 7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-N-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
• PubChem CID: 138550744
• Molecular Formula: C35H51N3O5S
• Molecular Weight: 625.88 g/mol
• Exact Mass: 625.35
• IUPAC Name: 7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-N-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
• SMILES: C#CCNC(=O)C1=C(C)CSC2C(NC(=O)CCC(C)C3CCC4C5C(O)CC6CC(O)CCC6(C)C5CCC34C)C(=O)N12
• InChI: InChI=1S/C35H51N3O5S/c1-6-15-36-31(42)30-20(3)18-44-33-29(32(43)38(30)33)37-27(41)10-7-19(2)23-8-9-24-28-25(12-14-35(23,24)5)34(4)13-11-22(39)16-21(34)17-26(28)40/h1,19,21-26,28-29,33,39-40H,7-18H2,2-5H3,(H,36,42)(H,37,41)
• InChIKey: ZURVDJQWJDCWQI-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.88
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-N-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide?

The IUPAC name of 7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-N-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide (CID 138550744) is 7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-N-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide.

What is the SMILES notation for 7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-N-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide?

The canonical SMILES for 7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-N-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide is C#CCNC(=O)C1=C(C)CSC2C(NC(=O)CCC(C)C3CCC4C5C(O)CC6CC(O)CCC6(C)C5CCC34C)C(=O)N12.

What is the InChIKey of 7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-N-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide?

The InChIKey is ZURVDJQWJDCWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N3O5S/c1-6-15-36-31(42)30-20(3)18-44-33-29(32(43)38(30)33)37-27(41)10-7-19(2)23-8-9-24-28-25(12-14-35(23,24)5)34(4)13-11-22(39)16-21(34)17-26(28)40/h1,19,21-26,28-29,33,39-40H,7-18H2,2-5H3,(H,36,42)(H,37,41).

What are the key properties of 7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-N-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide?

7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-N-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide has a molecular weight of 625.88 g/mol, XLogP of 3.82, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]-3-methyl-8-oxo-N-prop-2-ynyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide is sourced from PubChem (CID 138550744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).