[(E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate;[oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate

C39H67O14P4-3 — CID 165108509

About [(E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate;[oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate

[(E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate;[oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate (PubChem CID 165108509) has the molecular formula C39H67O14P4-3 and a molecular weight of 883.85 g/mol. Its IUPAC name is [(E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate;[oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate.

Molecular Properties

• Compound Name: [(E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate;[oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate
• PubChem CID: 165108509
• Molecular Formula: C39H67O14P4-3
• Molecular Weight: 883.85 g/mol
• Exact Mass: 883.35
• IUPAC Name: [(E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate;[oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate
• SMILES: C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O)OP(=O)(O)O.CC(C)=CCC/C=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-]
• InChI: InChI=1S/C20H36O7P2.C19H34O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5;1-17(2)11-8-6-5-7-9-12-18(3)13-10-14-19(4)15-16-25-28(23,24)26-27(20,21)22/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23);5,7,11,13,15H,6,8-10,12,14,16H2,1-4H3,(H,23,24)(H2,20,21,22)/p-3/b15-11+;7-5+,18-13+,19-15+/t17-,18-,20+;/m1./s1
• InChIKey: ZOACMKMTMRKCSW-IXUCKDIBSA-K
• XLogP: 9.81
• TPSA: 235.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.85
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 [(E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate;[oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate?

The IUPAC name of [(E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate;[oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate (CID 165108509) is [(E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate;[oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate.

What is the SMILES notation for [(E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate;[oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate?

The canonical SMILES for [(E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate;[oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate is C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/COP(=O)(O)OP(=O)(O)O.CC(C)=CCC/C=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-].

What is the InChIKey of [(E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate;[oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate?

The InChIKey is ZOACMKMTMRKCSW-IXUCKDIBSA-K. The full InChI is InChI=1S/C20H36O7P2.C19H34O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)7-9-17-16(2)8-10-18-19(3,4)12-6-13-20(17,18)5;1-17(2)11-8-6-5-7-9-12-18(3)13-10-14-19(4)15-16-25-28(23,24)26-27(20,21)22/h11,17-18H,2,6-10,12-14H2,1,3-5H3,(H,24,25)(H2,21,22,23);5,7,11,13,15H,6,8-10,12,14,16H2,1-4H3,(H,23,24)(H2,20,21,22)/p-3/b15-11+;7-5+,18-13+,19-15+/t17-,18-,20+;/m1./s1.

What are the key properties of [(E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate;[oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate?

[(E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate;[oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate has a molecular weight of 883.85 g/mol, XLogP of 9.81, 22 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] phosphono hydrogen phosphate;[oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate is sourced from PubChem (CID 165108509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).