[(1R,5S,9S,16R,20R,24S,28S,35R)-22-dimethoxyphosphoryloxy-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl] acetate

C46H37O6P — CID 71604660

IUPAC[(1R,5S,9S,16R,20R,24S,28S,35R)-22-dimethoxyphosphoryloxy-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl] acetate
SMILESCOP(=O)(OC)Oc1c2c(c(OC(C)=O)c3c1[C@H]1C[C@@H]3c3cc4c(cc31)[C@H]1C[C@@H]4c3ccccc31)[C@H]1C[C@@H]2c2cc3c(cc21)[C@H]1C[C@@H]3c2ccccc21
InChIInChI=1S/C46H37O6P/c1-20(47)51-45-41-37-18-39(35-16-31-27-12-25(29(31)14-33(35)37)21-8-4-6-10-23(21)27)43(41)46(52-53(48,49-2)50-3)44-40-19-38(42(44)45)34-15-30-26-13-28(32(30)17-36(34)40)24-11-7-5-9-22(24)26/h4-11,14-17,25-28,37-40H,12-13,18-19H2,1-3H3/t25-,26+,27+,28-,37-,38+,39+,40-
InChIKeyHIQZURZPFDDCOK-KIGRTTCNSA-N
MW716.77 g/mol
LogP10.32
Rot. Bonds5

About [(1R,5S,9S,16R,20R,24S,28S,35R)-22-dimethoxyphosphoryloxy-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl] acetate

[(1R,5S,9S,16R,20R,24S,28S,35R)-22-dimethoxyphosphoryloxy-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl] acetate (PubChem CID 71604660) has the molecular formula C46H37O6P and a molecular weight of 716.77 g/mol. Its IUPAC name is [(1R,5S,9S,16R,20R,24S,28S,35R)-22-dimethoxyphosphoryloxy-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl] acetate.

Molecular Properties

Compound Name[(1R,5S,9S,16R,20R,24S,28S,35R)-22-dimethoxyphosphoryloxy-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl] acetate
PubChem CID71604660
Molecular FormulaC46H37O6P
Molecular Weight716.77 g/mol
Exact Mass716.23
IUPAC Name[(1R,5S,9S,16R,20R,24S,28S,35R)-22-dimethoxyphosphoryloxy-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl] acetate
SMILESCOP(=O)(OC)Oc1c2c(c(OC(C)=O)c3c1[C@H]1C[C@@H]3c3cc4c(cc31)[C@H]1C[C@@H]4c3ccccc31)[C@H]1C[C@@H]2c2cc3c(cc21)[C@H]1C[C@@H]3c2ccccc21
InChIInChI=1S/C46H37O6P/c1-20(47)51-45-41-37-18-39(35-16-31-27-12-25(29(31)14-33(35)37)21-8-4-6-10-23(21)27)43(41)46(52-53(48,49-2)50-3)44-40-19-38(42(44)45)34-15-30-26-13-28(32(30)17-36(34)40)24-11-7-5-9-22(24)26/h4-11,14-17,25-28,37-40H,12-13,18-19H2,1-3H3/t25-,26+,27+,28-,37-,38+,39+,40-
InChIKeyHIQZURZPFDDCOK-KIGRTTCNSA-N
XLogP10.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.77
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,5S,9S,16R,20R,24S,28S,35R)-22-dimethoxyphosphoryloxy-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S,9S,16R,20R,24S,28S,35R)-22-dimethoxyphosphoryloxy-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl] acetate?
The IUPAC name of [(1R,5S,9S,16R,20R,24S,28S,35R)-22-dimethoxyphosphoryloxy-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl] acetate (CID 71604660) is [(1R,5S,9S,16R,20R,24S,28S,35R)-22-dimethoxyphosphoryloxy-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl] acetate.
What is the SMILES notation for [(1R,5S,9S,16R,20R,24S,28S,35R)-22-dimethoxyphosphoryloxy-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl] acetate?
The canonical SMILES for [(1R,5S,9S,16R,20R,24S,28S,35R)-22-dimethoxyphosphoryloxy-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl] acetate is COP(=O)(OC)Oc1c2c(c(OC(C)=O)c3c1[C@H]1C[C@@H]3c3cc4c(cc31)[C@H]1C[C@@H]4c3ccccc31)[C@H]1C[C@@H]2c2cc3c(cc21)[C@H]1C[C@@H]3c2ccccc21.
What is the InChIKey of [(1R,5S,9S,16R,20R,24S,28S,35R)-22-dimethoxyphosphoryloxy-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl] acetate?
The InChIKey is HIQZURZPFDDCOK-KIGRTTCNSA-N. The full InChI is InChI=1S/C46H37O6P/c1-20(47)51-45-41-37-18-39(35-16-31-27-12-25(29(31)14-33(35)37)21-8-4-6-10-23(21)27)43(41)46(52-53(48,49-2)50-3)44-40-19-38(42(44)45)34-15-30-26-13-28(32(30)17-36(34)40)24-11-7-5-9-22(24)26/h4-11,14-17,25-28,37-40H,12-13,18-19H2,1-3H3/t25-,26+,27+,28-,37-,38+,39+,40-.
What are the key properties of [(1R,5S,9S,16R,20R,24S,28S,35R)-22-dimethoxyphosphoryloxy-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl] acetate?
[(1R,5S,9S,16R,20R,24S,28S,35R)-22-dimethoxyphosphoryloxy-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl] acetate has a molecular weight of 716.77 g/mol, XLogP of 10.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,9S,16R,20R,24S,28S,35R)-22-dimethoxyphosphoryloxy-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl] acetate is sourced from PubChem (CID 71604660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).