[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-18-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-12-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-15-hydroxy-13,17,20,20-tetramethyl-3-oxo-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate

C23H52O9P20 — CID 59989732

About [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-18-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-12-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-15-hydroxy-13,17,20,20-tetramethyl-3-oxo-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate

[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-18-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-12-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-15-hydroxy-13,17,20,20-tetramethyl-3-oxo-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate (PubChem CID 59989732) has the molecular formula C23H52O9P20 and a molecular weight of 1092.14 g/mol. Its IUPAC name is [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-18-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-12-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-15-hydroxy-13,17,20,20-tetramethyl-3-oxo-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate.

Molecular Properties

• Compound Name: [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-18-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-12-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-15-hydroxy-13,17,20,20-tetramethyl-3-oxo-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate
• PubChem CID: 59989732
• Molecular Formula: C23H52O9P20
• Molecular Weight: 1092.14 g/mol
• Exact Mass: 1091.84
• IUPAC Name: [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-18-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-12-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-15-hydroxy-13,17,20,20-tetramethyl-3-oxo-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate
• SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](OP(P(P)P)P(P)P)[C@@]1(C)C[C@@H](O)C3=C(C)[C@@H](OP(P(P)P(P)P)P(P(P)P)P(P)P)C[C@]4(OC(=O)O[C@H]4[C@@H]12)C3(C)C
• InChI: InChI=1S/C23H52O9P20/c1-10-13(31-45(51(43)48(37)38)52(49(39)40)50(41)42)8-23-18(28-19(26)30-23)17-21(5,7-12(25)16(10)20(23,3)4)14(32-44(46(33)34)47(35)36)6-15-22(17,9-27-15)29-11(2)24/h12-15,17-18,25H,6-9,33-43H2,1-5H3/t12-,13+,14+,15-,17+,18+,21-,22+,23-,45?,51?/m1/s1
• InChIKey: BVXIZQGHBIOCHI-ZYXBZLHNSA-N
• XLogP: 13.53
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1092.14
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-18-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-12-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-15-hydroxy-13,17,20,20-tetramethyl-3-oxo-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate?

The IUPAC name of [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-18-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-12-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-15-hydroxy-13,17,20,20-tetramethyl-3-oxo-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate (CID 59989732) is [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-18-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-12-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-15-hydroxy-13,17,20,20-tetramethyl-3-oxo-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate.

What is the SMILES notation for [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-18-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-12-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-15-hydroxy-13,17,20,20-tetramethyl-3-oxo-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate?

The canonical SMILES for [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-18-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-12-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-15-hydroxy-13,17,20,20-tetramethyl-3-oxo-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate is CC(=O)O[C@@]12CO[C@@H]1C[C@H](OP(P(P)P)P(P)P)[C@@]1(C)C[C@@H](O)C3=C(C)[C@@H](OP(P(P)P(P)P)P(P(P)P)P(P)P)C[C@]4(OC(=O)O[C@H]4[C@@H]12)C3(C)C.

What is the InChIKey of [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-18-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-12-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-15-hydroxy-13,17,20,20-tetramethyl-3-oxo-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate?

The InChIKey is BVXIZQGHBIOCHI-ZYXBZLHNSA-N. The full InChI is InChI=1S/C23H52O9P20/c1-10-13(31-45(51(43)48(37)38)52(49(39)40)50(41)42)8-23-18(28-19(26)30-23)17-21(5,7-12(25)16(10)20(23,3)4)14(32-44(46(33)34)47(35)36)6-15-22(17,9-27-15)29-11(2)24/h12-15,17-18,25H,6-9,33-43H2,1-5H3/t12-,13+,14+,15-,17+,18+,21-,22+,23-,45?,51?/m1/s1.

What are the key properties of [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-18-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-12-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-15-hydroxy-13,17,20,20-tetramethyl-3-oxo-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate?

[(1S,5S,6R,7S,10R,12S,13S,15R,18S)-18-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-12-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-15-hydroxy-13,17,20,20-tetramethyl-3-oxo-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate has a molecular weight of 1092.14 g/mol, XLogP of 13.53, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S,6R,7S,10R,12S,13S,15R,18S)-18-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-12-bis[bis(phosphanyl)phosphanyl]phosphanyloxy-15-hydroxy-13,17,20,20-tetramethyl-3-oxo-2,4,9-trioxapentacyclo[14.3.1.01,5.06,13.07,10]icos-16-en-7-yl] acetate is sourced from PubChem (CID 59989732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).