diphosphanyloxy-dihydroxy-[(3S)-3-methyl-5-[(1R,2S)-2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl]pentoxy]phosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate

C38H81O13P5+2 — CID 158928056

About diphosphanyloxy-dihydroxy-[(3S)-3-methyl-5-[(1R,2S)-2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl]pentoxy]phosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate

diphosphanyloxy-dihydroxy-[(3S)-3-methyl-5-[(1R,2S)-2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl]pentoxy]phosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate (PubChem CID 158928056) has the molecular formula C38H81O13P5+2 and a molecular weight of 900.92 g/mol. Its IUPAC name is diphosphanyloxy-dihydroxy-[(3S)-3-methyl-5-[(1R,2S)-2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl]pentoxy]phosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate.

Molecular Properties

• Compound Name: diphosphanyloxy-dihydroxy-[(3S)-3-methyl-5-[(1R,2S)-2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl]pentoxy]phosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate
• PubChem CID: 158928056
• Molecular Formula: C38H81O13P5+2
• Molecular Weight: 900.92 g/mol
• Exact Mass: 900.44
• IUPAC Name: diphosphanyloxy-dihydroxy-[(3S)-3-methyl-5-[(1R,2S)-2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl]pentoxy]phosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate
• SMILES: CC(C)=CCC/C=C/CC/C(C)=C/CC/C(C)=C/COP(O)O[P+](O)(O)O.C[C@H](CCO[P+](O)(O)OPP)CC[C@H]1C2CCCC(C)(C)C2CC[C@@H]1C.O.O.O
• InChI: InChI=1S/C19H35O6P2.C19H40O4P3.3H2O/c1-17(2)11-8-6-5-7-9-12-18(3)13-10-14-19(4)15-16-24-26(20)25-27(21,22)23;1-14(11-13-22-26(20,21)23-25-24)7-9-16-15(2)8-10-18-17(16)6-5-12-19(18,3)4;;;/h5,7,11,13,15,20-23H,6,8-10,12,14,16H2,1-4H3;14-18,20-21,25H,5-13,24H2,1-4H3;3*1H2/q2*+1;;;/b7-5+,18-13+,19-15+;;;;/t;14-,15-,16+,17?,18?;;;/m.0.../s1
• InChIKey: VHQOYIGKWQOGDB-QYDKUMHJSA-N
• XLogP: 9.54
• TPSA: 252.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.92
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 diphosphanyloxy-dihydroxy-[(3S)-3-methyl-5-[(1R,2S)-2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl]pentoxy]phosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate?

The IUPAC name of diphosphanyloxy-dihydroxy-[(3S)-3-methyl-5-[(1R,2S)-2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl]pentoxy]phosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate (CID 158928056) is diphosphanyloxy-dihydroxy-[(3S)-3-methyl-5-[(1R,2S)-2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl]pentoxy]phosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate.

What is the SMILES notation for diphosphanyloxy-dihydroxy-[(3S)-3-methyl-5-[(1R,2S)-2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl]pentoxy]phosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate?

The canonical SMILES for diphosphanyloxy-dihydroxy-[(3S)-3-methyl-5-[(1R,2S)-2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl]pentoxy]phosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate is CC(C)=CCC/C=C/CC/C(C)=C/CC/C(C)=C/COP(O)O[P+](O)(O)O.C[C@H](CCO[P+](O)(O)OPP)CC[C@H]1C2CCCC(C)(C)C2CC[C@@H]1C.O.O.O.

What is the InChIKey of diphosphanyloxy-dihydroxy-[(3S)-3-methyl-5-[(1R,2S)-2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl]pentoxy]phosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate?

The InChIKey is VHQOYIGKWQOGDB-QYDKUMHJSA-N. The full InChI is InChI=1S/C19H35O6P2.C19H40O4P3.3H2O/c1-17(2)11-8-6-5-7-9-12-18(3)13-10-14-19(4)15-16-24-26(20)25-27(21,22)23;1-14(11-13-22-26(20,21)23-25-24)7-9-16-15(2)8-10-18-17(16)6-5-12-19(18,3)4;;;/h5,7,11,13,15,20-23H,6,8-10,12,14,16H2,1-4H3;14-18,20-21,25H,5-13,24H2,1-4H3;3*1H2/q2*+1;;;/b7-5+,18-13+,19-15+;;;;/t;14-,15-,16+,17?,18?;;;/m.0.../s1.

What are the key properties of diphosphanyloxy-dihydroxy-[(3S)-3-methyl-5-[(1R,2S)-2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl]pentoxy]phosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate?

diphosphanyloxy-dihydroxy-[(3S)-3-methyl-5-[(1R,2S)-2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl]pentoxy]phosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate has a molecular weight of 900.92 g/mol, XLogP of 9.54, 23 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diphosphanyloxy-dihydroxy-[(3S)-3-methyl-5-[(1R,2S)-2,5,5-trimethyl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalen-1-yl]pentoxy]phosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate is sourced from PubChem (CID 158928056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).