[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-3-[4-(2,3-dimethyl-4-nitrophenoxy)butanoylsulfanyl]propanoate

C38H50N2O11S — CID 174457145

About [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-3-[4-(2,3-dimethyl-4-nitrophenoxy)butanoylsulfanyl]propanoate

[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-3-[4-(2,3-dimethyl-4-nitrophenoxy)butanoylsulfanyl]propanoate (PubChem CID 174457145) has the molecular formula C38H50N2O11S and a molecular weight of 742.89 g/mol. Its IUPAC name is [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-3-[4-(2,3-dimethyl-4-nitrophenoxy)butanoylsulfanyl]propanoate.

Molecular Properties

• Compound Name: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-3-[4-(2,3-dimethyl-4-nitrophenoxy)butanoylsulfanyl]propanoate
• PubChem CID: 174457145
• Molecular Formula: C38H50N2O11S
• Molecular Weight: 742.89 g/mol
• Exact Mass: 742.31
• IUPAC Name: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-3-[4-(2,3-dimethyl-4-nitrophenoxy)butanoylsulfanyl]propanoate
• SMILES: CC(=O)NC(CSC(=O)CCCOc1ccc([N+](=O)[O-])c(C)c1C)C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C38H50N2O11S/c1-21-22(2)31(11-10-29(21)40(48)49)50-16-6-7-33(45)52-20-28(39-23(3)41)35(46)51-19-32(44)38(47)15-13-27-26-9-8-24-17-25(42)12-14-36(24,4)34(26)30(43)18-37(27,38)5/h10-11,17,26-28,30,34,43,47H,6-9,12-16,18-20H2,1-5H3,(H,39,41)/t26-,27-,28?,30-,34+,36-,37-,38-/m0/s1
• InChIKey: ZNMBSPBMOWNWLM-IXLSOVAASA-N
• XLogP: 4.48
• TPSA: 199.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.89
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-3-[4-(2,3-dimethyl-4-nitrophenoxy)butanoylsulfanyl]propanoate?

The IUPAC name of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-3-[4-(2,3-dimethyl-4-nitrophenoxy)butanoylsulfanyl]propanoate (CID 174457145) is [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-3-[4-(2,3-dimethyl-4-nitrophenoxy)butanoylsulfanyl]propanoate.

What is the SMILES notation for [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-3-[4-(2,3-dimethyl-4-nitrophenoxy)butanoylsulfanyl]propanoate?

The canonical SMILES for [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-3-[4-(2,3-dimethyl-4-nitrophenoxy)butanoylsulfanyl]propanoate is CC(=O)NC(CSC(=O)CCCOc1ccc([N+](=O)[O-])c(C)c1C)C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.

What is the InChIKey of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-3-[4-(2,3-dimethyl-4-nitrophenoxy)butanoylsulfanyl]propanoate?

The InChIKey is ZNMBSPBMOWNWLM-IXLSOVAASA-N. The full InChI is InChI=1S/C38H50N2O11S/c1-21-22(2)31(11-10-29(21)40(48)49)50-16-6-7-33(45)52-20-28(39-23(3)41)35(46)51-19-32(44)38(47)15-13-27-26-9-8-24-17-25(42)12-14-36(24,4)34(26)30(43)18-37(27,38)5/h10-11,17,26-28,30,34,43,47H,6-9,12-16,18-20H2,1-5H3,(H,39,41)/t26-,27-,28?,30-,34+,36-,37-,38-/m0/s1.

What are the key properties of [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-3-[4-(2,3-dimethyl-4-nitrophenoxy)butanoylsulfanyl]propanoate?

[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-3-[4-(2,3-dimethyl-4-nitrophenoxy)butanoylsulfanyl]propanoate has a molecular weight of 742.89 g/mol, XLogP of 4.48, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-acetamido-3-[4-(2,3-dimethyl-4-nitrophenoxy)butanoylsulfanyl]propanoate is sourced from PubChem (CID 174457145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).