phosphonooxymethyl 2-[4-(7-ethoxy-3-hydroxy-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]ethanesulfonate

C29H52NO10PS — CID 134253574

About phosphonooxymethyl 2-[4-(7-ethoxy-3-hydroxy-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]ethanesulfonate

phosphonooxymethyl 2-[4-(7-ethoxy-3-hydroxy-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]ethanesulfonate (PubChem CID 134253574) has the molecular formula C29H52NO10PS and a molecular weight of 637.77 g/mol. Its IUPAC name is phosphonooxymethyl 2-[4-(7-ethoxy-3-hydroxy-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]ethanesulfonate.

Molecular Properties

• Compound Name: phosphonooxymethyl 2-[4-(7-ethoxy-3-hydroxy-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]ethanesulfonate
• PubChem CID: 134253574
• Molecular Formula: C29H52NO10PS
• Molecular Weight: 637.77 g/mol
• Exact Mass: 637.30
• IUPAC Name: phosphonooxymethyl 2-[4-(7-ethoxy-3-hydroxy-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]ethanesulfonate
• SMILES: CCOC1CC2CC(O)CCC2(C)C2CCC3(C)C(C(C)CCC(=O)NCCS(=O)(=O)OCOP(=O)(O)O)CCC3C12
• InChI: InChI=1S/C29H52NO10PS/c1-5-38-25-17-20-16-21(31)10-12-28(20,3)24-11-13-29(4)22(7-8-23(29)27(24)25)19(2)6-9-26(32)30-14-15-42(36,37)40-18-39-41(33,34)35/h19-25,27,31H,5-18H2,1-4H3,(H,30,32)(H2,33,34,35)
• InChIKey: XKBKVGQNSUMUIX-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 168.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.77
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phosphonooxymethyl 2-[4-(7-ethoxy-3-hydroxy-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]ethanesulfonate?

The IUPAC name of phosphonooxymethyl 2-[4-(7-ethoxy-3-hydroxy-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]ethanesulfonate (CID 134253574) is phosphonooxymethyl 2-[4-(7-ethoxy-3-hydroxy-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]ethanesulfonate.

What is the SMILES notation for phosphonooxymethyl 2-[4-(7-ethoxy-3-hydroxy-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]ethanesulfonate?

The canonical SMILES for phosphonooxymethyl 2-[4-(7-ethoxy-3-hydroxy-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]ethanesulfonate is CCOC1CC2CC(O)CCC2(C)C2CCC3(C)C(C(C)CCC(=O)NCCS(=O)(=O)OCOP(=O)(O)O)CCC3C12.

What is the InChIKey of phosphonooxymethyl 2-[4-(7-ethoxy-3-hydroxy-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]ethanesulfonate?

The InChIKey is XKBKVGQNSUMUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52NO10PS/c1-5-38-25-17-20-16-21(31)10-12-28(20,3)24-11-13-29(4)22(7-8-23(29)27(24)25)19(2)6-9-26(32)30-14-15-42(36,37)40-18-39-41(33,34)35/h19-25,27,31H,5-18H2,1-4H3,(H,30,32)(H2,33,34,35).

What are the key properties of phosphonooxymethyl 2-[4-(7-ethoxy-3-hydroxy-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]ethanesulfonate?

phosphonooxymethyl 2-[4-(7-ethoxy-3-hydroxy-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]ethanesulfonate has a molecular weight of 637.77 g/mol, XLogP of 3.97, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for phosphonooxymethyl 2-[4-(7-ethoxy-3-hydroxy-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]ethanesulfonate is sourced from PubChem (CID 134253574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).