[[(2Z)-2-[(4aS,8aS)-8,8-dimethyl-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]ethoxy]-hydroxy-oxidophosphaniumyl]oxy-trihydroxyphosphanium;hydroxy-[hydroxy-oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphaniumyl]oxy-dioxidophosphanium

C37H64O14P4 — CID 164984458

IUPAC[[(2Z)-2-[(4aS,8aS)-8,8-dimethyl-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]ethoxy]-hydroxy-oxidophosphaniumyl]oxy-trihydroxyphosphanium;hydroxy-[hydroxy-oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphaniumyl]oxy-dioxidophosphanium
SMILESCC(C)=CCC/C=C/CC/C(C)=C/CC/C(C)=C/CO[P+]([O-])(O)O[P+]([O-])([O-])O.CC1(C)CCCC2[C@@H]3CC/C(=C/CO[P+]([O-])(O)O[P+](O)(O)O)C=C3CC[C@@H]21
InChIInChI=1S/C19H34O7P2.C18H30O7P2/c1-17(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;1-18(2)10-3-4-16-15-7-5-13(12-14(15)6-8-17(16)18)9-11-24-27(22,23)25-26(19,20)21/h5,7,11,13,15H,6,8-10,12,14,16H2,1-4H3,(H,23,24)(H2,20,21,22);9,12,15-17,19-21H,3-8,10-11H2,1-2H3/b7-5+,18-13+,19-15+;13-9-/t;15-,16?,17+/m.1/s1
InChIKeyCKBKJQZEUQMRCS-STKAXWLASA-N
MW856.80 g/mol
LogP6.40
Rot. Bonds19

About [[(2Z)-2-[(4aS,8aS)-8,8-dimethyl-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]ethoxy]-hydroxy-oxidophosphaniumyl]oxy-trihydroxyphosphanium;hydroxy-[hydroxy-oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphaniumyl]oxy-dioxidophosphanium

[[(2Z)-2-[(4aS,8aS)-8,8-dimethyl-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]ethoxy]-hydroxy-oxidophosphaniumyl]oxy-trihydroxyphosphanium;hydroxy-[hydroxy-oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphaniumyl]oxy-dioxidophosphanium (PubChem CID 164984458) has the molecular formula C37H64O14P4 and a molecular weight of 856.80 g/mol. Its IUPAC name is [[(2Z)-2-[(4aS,8aS)-8,8-dimethyl-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]ethoxy]-hydroxy-oxidophosphaniumyl]oxy-trihydroxyphosphanium;hydroxy-[hydroxy-oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphaniumyl]oxy-dioxidophosphanium.

Molecular Properties

Compound Name[[(2Z)-2-[(4aS,8aS)-8,8-dimethyl-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]ethoxy]-hydroxy-oxidophosphaniumyl]oxy-trihydroxyphosphanium;hydroxy-[hydroxy-oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphaniumyl]oxy-dioxidophosphanium
PubChem CID164984458
Molecular FormulaC37H64O14P4
Molecular Weight856.80 g/mol
Exact Mass856.32
IUPAC Name[[(2Z)-2-[(4aS,8aS)-8,8-dimethyl-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]ethoxy]-hydroxy-oxidophosphaniumyl]oxy-trihydroxyphosphanium;hydroxy-[hydroxy-oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphaniumyl]oxy-dioxidophosphanium
SMILESCC(C)=CCC/C=C/CC/C(C)=C/CC/C(C)=C/CO[P+]([O-])(O)O[P+]([O-])([O-])O.CC1(C)CCCC2[C@@H]3CC/C(=C/CO[P+]([O-])(O)O[P+](O)(O)O)C=C3CC[C@@H]21
InChIInChI=1S/C19H34O7P2.C18H30O7P2/c1-17(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;1-18(2)10-3-4-16-15-7-5-13(12-14(15)6-8-17(16)18)9-11-24-27(22,23)25-26(19,20)21/h5,7,11,13,15H,6,8-10,12,14,16H2,1-4H3,(H,23,24)(H2,20,21,22);9,12,15-17,19-21H,3-8,10-11H2,1-2H3/b7-5+,18-13+,19-15+;13-9-/t;15-,16?,17+/m.1/s1
InChIKeyCKBKJQZEUQMRCS-STKAXWLASA-N
XLogP6.40
TPSA250.54 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500856.80
LogP ≤ 56.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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'}

Analyze [[(2Z)-2-[(4aS,8aS)-8,8-dimethyl-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]ethoxy]-hydroxy-oxidophosphaniumyl]oxy-trihydroxyphosphanium;hydroxy-[hydroxy-oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphaniumyl]oxy-dioxidophosphanium with MolForge

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Related Compounds

[(E)-5-[(1S,4aS)-5,5-dimethyl-2-methylidene-1,3,4,4a,6,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoxy]-dihydroxy-hydroxyphosphanyloxyphosphanium;trihydroxy-[hydroxy-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphanyl]oxyphosphanium;trihydrate
CID 167698352
[[(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
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
(6E,10Z,14E,18Z)-2,10,23-trimethyltetracosa-2,6,10,14,18,22-hexaene
CID 5326453
[3,7-dimethyl-9-(2,2,6-trimethylcyclohexyl)nona-2,6-dienyl] octadeca-9,12,15-trienoate
CID 162890606
(2S)-1,1-dimethyl-3-methylidene-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]cyclohexane
CID 100918373
[(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
5,10,14,18-tetramethylnonadeca-5,9,13,17-tetraenoxycyclopropane
CID 57232099
1,1-bis[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,7-dimethylocta-2,6-diene
CID 140578450
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652

Frequently Asked Questions

What is the IUPAC name of [[(2Z)-2-[(4aS,8aS)-8,8-dimethyl-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]ethoxy]-hydroxy-oxidophosphaniumyl]oxy-trihydroxyphosphanium;hydroxy-[hydroxy-oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphaniumyl]oxy-dioxidophosphanium?
The IUPAC name of [[(2Z)-2-[(4aS,8aS)-8,8-dimethyl-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]ethoxy]-hydroxy-oxidophosphaniumyl]oxy-trihydroxyphosphanium;hydroxy-[hydroxy-oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphaniumyl]oxy-dioxidophosphanium (CID 164984458) is [[(2Z)-2-[(4aS,8aS)-8,8-dimethyl-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]ethoxy]-hydroxy-oxidophosphaniumyl]oxy-trihydroxyphosphanium;hydroxy-[hydroxy-oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphaniumyl]oxy-dioxidophosphanium.
What is the SMILES notation for [[(2Z)-2-[(4aS,8aS)-8,8-dimethyl-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]ethoxy]-hydroxy-oxidophosphaniumyl]oxy-trihydroxyphosphanium;hydroxy-[hydroxy-oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphaniumyl]oxy-dioxidophosphanium?
The canonical SMILES for [[(2Z)-2-[(4aS,8aS)-8,8-dimethyl-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]ethoxy]-hydroxy-oxidophosphaniumyl]oxy-trihydroxyphosphanium;hydroxy-[hydroxy-oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphaniumyl]oxy-dioxidophosphanium is CC(C)=CCC/C=C/CC/C(C)=C/CC/C(C)=C/CO[P+]([O-])(O)O[P+]([O-])([O-])O.CC1(C)CCCC2[C@@H]3CC/C(=C/CO[P+]([O-])(O)O[P+](O)(O)O)C=C3CC[C@@H]21.
What is the InChIKey of [[(2Z)-2-[(4aS,8aS)-8,8-dimethyl-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]ethoxy]-hydroxy-oxidophosphaniumyl]oxy-trihydroxyphosphanium;hydroxy-[hydroxy-oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphaniumyl]oxy-dioxidophosphanium?
The InChIKey is CKBKJQZEUQMRCS-STKAXWLASA-N. The full InChI is InChI=1S/C19H34O7P2.C18H30O7P2/c1-17(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;1-18(2)10-3-4-16-15-7-5-13(12-14(15)6-8-17(16)18)9-11-24-27(22,23)25-26(19,20)21/h5,7,11,13,15H,6,8-10,12,14,16H2,1-4H3,(H,23,24)(H2,20,21,22);9,12,15-17,19-21H,3-8,10-11H2,1-2H3/b7-5+,18-13+,19-15+;13-9-/t;15-,16?,17+/m.1/s1.
What are the key properties of [[(2Z)-2-[(4aS,8aS)-8,8-dimethyl-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]ethoxy]-hydroxy-oxidophosphaniumyl]oxy-trihydroxyphosphanium;hydroxy-[hydroxy-oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphaniumyl]oxy-dioxidophosphanium?
[[(2Z)-2-[(4aS,8aS)-8,8-dimethyl-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]ethoxy]-hydroxy-oxidophosphaniumyl]oxy-trihydroxyphosphanium;hydroxy-[hydroxy-oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphaniumyl]oxy-dioxidophosphanium has a molecular weight of 856.80 g/mol, XLogP of 6.40, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2Z)-2-[(4aS,8aS)-8,8-dimethyl-3,4,4a,4b,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene]ethoxy]-hydroxy-oxidophosphaniumyl]oxy-trihydroxyphosphanium;hydroxy-[hydroxy-oxido-[(2E,6E,10E)-3,7,15-trimethylhexadeca-2,6,10,14-tetraenoxy]phosphaniumyl]oxy-dioxidophosphanium is sourced from PubChem (CID 164984458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).