[(2R,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C31H51O10P13 — CID 58607246

About [(2R,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(2R,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 58607246) has the molecular formula C31H51O10P13 and a molecular weight of 986.40 g/mol. Its IUPAC name is [(2R,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 58607246
• Molecular Formula: C31H51O10P13
• Molecular Weight: 986.40 g/mol
• Exact Mass: 986.01
• IUPAC Name: [(2R,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)C3C[C@H](OP(P(P)P(P)P)P(P(P)P)P(P)P)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
• InChI: InChI=1S/C31H51O10P13/c1-15-20(41-49(53(48)50(42)43)54(51(44)45)52(46)47)12-19-24(39-28(36)18-10-8-7-9-11-18)26-30(6,21(34)13-22-31(26,14-37-22)40-17(3)33)27(35)25(38-16(2)32)23(15)29(19,4)5/h7-11,19-22,24-26,34H,12-14,42-48H2,1-6H3/t19?,20-,21-,22+,24+,25+,26-,30+,31-,49?,53?/m0/s1
• InChIKey: OADFDOPTGKBNRT-CGLKXUMFSA-N
• XLogP: 10.47
• TPSA: 134.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.40
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(2R,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 58607246) is [(2R,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(2R,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(2R,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)C3C[C@H](OP(P(P)P(P)P)P(P(P)P)P(P)P)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.

What is the InChIKey of [(2R,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is OADFDOPTGKBNRT-CGLKXUMFSA-N. The full InChI is InChI=1S/C31H51O10P13/c1-15-20(41-49(53(48)50(42)43)54(51(44)45)52(46)47)12-19-24(39-28(36)18-10-8-7-9-11-18)26-30(6,21(34)13-22-31(26,14-37-22)40-17(3)33)27(35)25(38-16(2)32)23(15)29(19,4)5/h7-11,19-22,24-26,34H,12-14,42-48H2,1-6H3/t19?,20-,21-,22+,24+,25+,26-,30+,31-,49?,53?/m0/s1.

What are the key properties of [(2R,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(2R,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 986.40 g/mol, XLogP of 10.47, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 58607246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).