[[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate;[oxido-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate

C39H62O14P4-6 — CID 157339271

About [[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate;[oxido-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate

[[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate;[oxido-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate (PubChem CID 157339271) has the molecular formula C39H62O14P4-6 and a molecular weight of 878.81 g/mol. Its IUPAC name is [[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate;[oxido-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate.

Molecular Properties

• Compound Name: [[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate;[oxido-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate
• PubChem CID: 157339271
• Molecular Formula: C39H62O14P4-6
• Molecular Weight: 878.81 g/mol
• Exact Mass: 878.31
• IUPAC Name: [[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate;[oxido-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-].CC1(C)CCC[C@@]2(C)[C@@H]3CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])C=C3CC[C@H]12
• InChI: InChI=1S/C20H36O7P2.C19H32O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23;1-18(2)10-4-11-19(3)16-7-5-14(13-15(16)6-8-17(18)19)9-12-25-28(23,24)26-27(20,21)22/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23);9,13,16-17H,4-8,10-12H2,1-3H3,(H,23,24)(H2,20,21,22)/p-6/b18-11+,19-13+,20-15+;14-9-/t;16-,17-,19+/m.1/s1
• InChIKey: BGEZMUGQMBQLHG-NQSVPONDSA-H
• XLogP: 7.67
• TPSA: 243.56 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.81
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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 [[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate;[oxido-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate?

The IUPAC name of [[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate;[oxido-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate (CID 157339271) is [[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate;[oxido-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate.

What is the SMILES notation for [[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate;[oxido-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate?

The canonical SMILES for [[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate;[oxido-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-].CC1(C)CCC[C@@]2(C)[C@@H]3CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])C=C3CC[C@H]12.

What is the InChIKey of [[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate;[oxido-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate?

The InChIKey is BGEZMUGQMBQLHG-NQSVPONDSA-H. The full InChI is InChI=1S/C20H36O7P2.C19H32O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23;1-18(2)10-4-11-19(3)16-7-5-14(13-15(16)6-8-17(18)19)9-12-25-28(23,24)26-27(20,21)22/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23);9,13,16-17H,4-8,10-12H2,1-3H3,(H,23,24)(H2,20,21,22)/p-6/b18-11+,19-13+,20-15+;14-9-/t;16-,17-,19+/m.1/s1.

What are the key properties of [[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate;[oxido-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate?

[[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate;[oxido-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate has a molecular weight of 878.81 g/mol, XLogP of 7.67, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2Z)-2-[(4aR,4bR,8aR)-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-ylidene]ethoxy]-oxidophosphoryl] phosphate;[oxido-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl] phosphate is sourced from PubChem (CID 157339271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).