[(3S,5R,10S,13R)-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-sulfooxyheptan-2-yl]-3-[3-(pentylamino)propylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate

C42H70N2O6S — CID 158608870

About [(3S,5R,10S,13R)-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-sulfooxyheptan-2-yl]-3-[3-(pentylamino)propylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate

[(3S,5R,10S,13R)-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-sulfooxyheptan-2-yl]-3-[3-(pentylamino)propylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate (PubChem CID 158608870) has the molecular formula C42H70N2O6S and a molecular weight of 731.10 g/mol. Its IUPAC name is [(3S,5R,10S,13R)-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-sulfooxyheptan-2-yl]-3-[3-(pentylamino)propylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate.

Molecular Properties

• Compound Name: [(3S,5R,10S,13R)-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-sulfooxyheptan-2-yl]-3-[3-(pentylamino)propylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
• PubChem CID: 158608870
• Molecular Formula: C42H70N2O6S
• Molecular Weight: 731.10 g/mol
• Exact Mass: 730.50
• IUPAC Name: [(3S,5R,10S,13R)-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-sulfooxyheptan-2-yl]-3-[3-(pentylamino)propylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate
• SMILES: CCCCCNCCCN[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CCC4[C@H](C)CC[C@@H](OS(=O)(=O)O)C(C)C)C3C(OC(=O)c3ccccc3)C[C@H]2C1
• InChI: InChI=1S/C42H70N2O6S/c1-7-8-12-24-43-25-13-26-44-33-20-22-41(5)32(27-33)28-38(49-40(45)31-14-10-9-11-15-31)39-35-18-17-34(42(35,6)23-21-36(39)41)30(4)16-19-37(29(2)3)50-51(46,47)48/h9-11,14-15,29-30,32-39,43-44H,7-8,12-13,16-28H2,1-6H3,(H,46,47,48)/t30-,32-,33+,34?,35?,36?,37-,38?,39?,41+,42-/m1/s1
• InChIKey: QBDQWBCWNJKVNF-XBOYDHJKSA-N
• XLogP: 8.87
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.10
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,10S,13R)-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-sulfooxyheptan-2-yl]-3-[3-(pentylamino)propylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate?

The IUPAC name of [(3S,5R,10S,13R)-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-sulfooxyheptan-2-yl]-3-[3-(pentylamino)propylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate (CID 158608870) is [(3S,5R,10S,13R)-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-sulfooxyheptan-2-yl]-3-[3-(pentylamino)propylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate.

What is the SMILES notation for [(3S,5R,10S,13R)-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-sulfooxyheptan-2-yl]-3-[3-(pentylamino)propylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate?

The canonical SMILES for [(3S,5R,10S,13R)-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-sulfooxyheptan-2-yl]-3-[3-(pentylamino)propylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate is CCCCCNCCCN[C@H]1CC[C@]2(C)C3CC[C@@]4(C)C(CCC4[C@H](C)CC[C@@H](OS(=O)(=O)O)C(C)C)C3C(OC(=O)c3ccccc3)C[C@H]2C1.

What is the InChIKey of [(3S,5R,10S,13R)-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-sulfooxyheptan-2-yl]-3-[3-(pentylamino)propylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate?

The InChIKey is QBDQWBCWNJKVNF-XBOYDHJKSA-N. The full InChI is InChI=1S/C42H70N2O6S/c1-7-8-12-24-43-25-13-26-44-33-20-22-41(5)32(27-33)28-38(49-40(45)31-14-10-9-11-15-31)39-35-18-17-34(42(35,6)23-21-36(39)41)30(4)16-19-37(29(2)3)50-51(46,47)48/h9-11,14-15,29-30,32-39,43-44H,7-8,12-13,16-28H2,1-6H3,(H,46,47,48)/t30-,32-,33+,34?,35?,36?,37-,38?,39?,41+,42-/m1/s1.

What are the key properties of [(3S,5R,10S,13R)-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-sulfooxyheptan-2-yl]-3-[3-(pentylamino)propylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate?

[(3S,5R,10S,13R)-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-sulfooxyheptan-2-yl]-3-[3-(pentylamino)propylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate has a molecular weight of 731.10 g/mol, XLogP of 8.87, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,10S,13R)-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-sulfooxyheptan-2-yl]-3-[3-(pentylamino)propylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] benzoate is sourced from PubChem (CID 158608870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).