(2S,3R)-3-hydroxy-2-[6-[[4-[2-[(8S,9R,10R,13R,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-[3-[hydroxy(oxido)amino]phenyl]propanoic acid

C40H54N3O12- — CID 163175977

About (2S,3R)-3-hydroxy-2-[6-[[4-[2-[(8S,9R,10R,13R,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-[3-[hydroxy(oxido)amino]phenyl]propanoic acid

(2S,3R)-3-hydroxy-2-[6-[[4-[2-[(8S,9R,10R,13R,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-[3-[hydroxy(oxido)amino]phenyl]propanoic acid (PubChem CID 163175977) has the molecular formula C40H54N3O12- and a molecular weight of 768.88 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[6-[[4-[2-[(8S,9R,10R,13R,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-[3-[hydroxy(oxido)amino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-hydroxy-2-[6-[[4-[2-[(8S,9R,10R,13R,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-[3-[hydroxy(oxido)amino]phenyl]propanoic acid
• PubChem CID: 163175977
• Molecular Formula: C40H54N3O12-
• Molecular Weight: 768.88 g/mol
• Exact Mass: 768.37
• IUPAC Name: (2S,3R)-3-hydroxy-2-[6-[[4-[2-[(8S,9R,10R,13R,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-[3-[hydroxy(oxido)amino]phenyl]propanoic acid
• SMILES: C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)N[C@H](C(=O)O)[C@H](O)c1cccc(N([O-])O)c1
• InChI: InChI=1S/C40H54N3O12/c1-38-17-14-27(44)22-25(38)10-11-28-29(38)15-18-39(2)30(28)16-19-40(39,52)31(45)23-55-34(48)13-12-32(46)41-20-5-3-4-9-33(47)42-35(37(50)51)36(49)24-7-6-8-26(21-24)43(53)54/h6-8,21-22,28-30,35-36,49,52-53H,3-5,9-20,23H2,1-2H3,(H,41,46)(H,42,47)(H,50,51)/q-1/t28-,29+,30-,35-,36+,38-,39+,40-/m0/s1
• InChIKey: OPKCOTZCVGPWMB-AQJNZEGPSA-N
• XLogP: 3.81
• TPSA: 242.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.88
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[6-[[4-[2-[(8S,9R,10R,13R,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-[3-[hydroxy(oxido)amino]phenyl]propanoic acid?

The IUPAC name of (2S,3R)-3-hydroxy-2-[6-[[4-[2-[(8S,9R,10R,13R,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-[3-[hydroxy(oxido)amino]phenyl]propanoic acid (CID 163175977) is (2S,3R)-3-hydroxy-2-[6-[[4-[2-[(8S,9R,10R,13R,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-[3-[hydroxy(oxido)amino]phenyl]propanoic acid.

What is the SMILES notation for (2S,3R)-3-hydroxy-2-[6-[[4-[2-[(8S,9R,10R,13R,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-[3-[hydroxy(oxido)amino]phenyl]propanoic acid?

The canonical SMILES for (2S,3R)-3-hydroxy-2-[6-[[4-[2-[(8S,9R,10R,13R,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-[3-[hydroxy(oxido)amino]phenyl]propanoic acid is C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)N[C@H](C(=O)O)[C@H](O)c1cccc(N([O-])O)c1.

What is the InChIKey of (2S,3R)-3-hydroxy-2-[6-[[4-[2-[(8S,9R,10R,13R,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-[3-[hydroxy(oxido)amino]phenyl]propanoic acid?

The InChIKey is OPKCOTZCVGPWMB-AQJNZEGPSA-N. The full InChI is InChI=1S/C40H54N3O12/c1-38-17-14-27(44)22-25(38)10-11-28-29(38)15-18-39(2)30(28)16-19-40(39,52)31(45)23-55-34(48)13-12-32(46)41-20-5-3-4-9-33(47)42-35(37(50)51)36(49)24-7-6-8-26(21-24)43(53)54/h6-8,21-22,28-30,35-36,49,52-53H,3-5,9-20,23H2,1-2H3,(H,41,46)(H,42,47)(H,50,51)/q-1/t28-,29+,30-,35-,36+,38-,39+,40-/m0/s1.

What are the key properties of (2S,3R)-3-hydroxy-2-[6-[[4-[2-[(8S,9R,10R,13R,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-[3-[hydroxy(oxido)amino]phenyl]propanoic acid?

(2S,3R)-3-hydroxy-2-[6-[[4-[2-[(8S,9R,10R,13R,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-[3-[hydroxy(oxido)amino]phenyl]propanoic acid has a molecular weight of 768.88 g/mol, XLogP of 3.81, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-hydroxy-2-[6-[[4-[2-[(8S,9R,10R,13R,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoylamino]-3-[3-[hydroxy(oxido)amino]phenyl]propanoic acid is sourced from PubChem (CID 163175977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).