CID 164967222

C97H178B2N8O35P10 — CID 164967222

IUPAC—
SMILESCOP(=O)(/C=C/[C@@]12CO[C@@H](C[C@H](C)O1)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)OC.COP(=O)(/C=C/[C@@]12CO[C@@H]([C@H](C)CO1)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)OC.COP(=O)(/C=C/[C@]12CO[C@H](C[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)C(C)O2)OC.[B][C@@H]1O[C@@]2(/C=C/P(=O)(OC)OC)CCO[C@@H]1[C@@H]2OP(OCCC)N(C(C)C)C(C)C.[B][C@@H]1O[C@@]2(/C=C/P(=O)(OC)OC)CO[C@@H]1[C@@H]2OP(OCCC)N(C(C)C)C(C)C
InChIInChI=1S/3C20H36N2O7P2.C19H36BNO7P2.C18H34BNO7P2/c1-15(2)22(16(3)4)30(27-11-8-10-21)29-19-13-18-17(5)28-20(19,14-26-18)9-12-31(23,24-6)25-7;1-15(2)22(16(3)4)30(28-11-8-10-21)29-19-18-17(5)13-27-20(19,14-26-18)9-12-31(23,24-6)25-7;1-15(2)22(16(3)4)30(27-11-8-10-21)29-19-18-13-17(5)28-20(19,14-26-18)9-12-31(23,24-6)25-7;1-8-11-26-29(21(14(2)3)15(4)5)28-17-16-18(20)27-19(17,9-12-25-16)10-13-30(22,23-6)24-7;1-8-10-25-28(20(13(2)3)14(4)5)27-16-15-17(19)26-18(16,12-24-15)9-11-29(21,22-6)23-7/h3*9,12,15-19H,8,11,13-14H2,1-7H3;10,13-18H,8-9,11-12H2,1-7H3;9,11,13-17H,8,10,12H2,1-7H3/b3*12-9+;13-10+;11-9+/t17?,18-,19+,20+,30?;17-,18+,19-,20+,30?;17-,18-,19+,20-,30?;16-,17+,18-,19-,29?;15-,16+,17-,18+,28?/m11011/s1
InChIKeyXXLUISKXSWWNEK-LRBHDJAISA-N
MW2347.88 g/mol
LogP21.64
Rot. Bonds60

About CID 164967222

CID 164967222 (PubChem CID 164967222) has the molecular formula C97H178B2N8O35P10 and a molecular weight of 2347.88 g/mol.

Molecular Properties

Compound NameCID 164967222
PubChem CID164967222
Molecular FormulaC97H178B2N8O35P10
Molecular Weight2347.88 g/mol
Exact Mass2347.00
IUPAC Name—
SMILESCOP(=O)(/C=C/[C@@]12CO[C@@H](C[C@H](C)O1)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)OC.COP(=O)(/C=C/[C@@]12CO[C@@H]([C@H](C)CO1)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)OC.COP(=O)(/C=C/[C@]12CO[C@H](C[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)C(C)O2)OC.[B][C@@H]1O[C@@]2(/C=C/P(=O)(OC)OC)CCO[C@@H]1[C@@H]2OP(OCCC)N(C(C)C)C(C)C.[B][C@@H]1O[C@@]2(/C=C/P(=O)(OC)OC)CO[C@@H]1[C@@H]2OP(OCCC)N(C(C)C)C(C)C
InChIInChI=1S/3C20H36N2O7P2.C19H36BNO7P2.C18H34BNO7P2/c1-15(2)22(16(3)4)30(27-11-8-10-21)29-19-13-18-17(5)28-20(19,14-26-18)9-12-31(23,24-6)25-7;1-15(2)22(16(3)4)30(28-11-8-10-21)29-19-18-17(5)13-27-20(19,14-26-18)9-12-31(23,24-6)25-7;1-15(2)22(16(3)4)30(27-11-8-10-21)29-19-18-13-17(5)28-20(19,14-26-18)9-12-31(23,24-6)25-7;1-8-11-26-29(21(14(2)3)15(4)5)28-17-16-18(20)27-19(17,9-12-25-16)10-13-30(22,23-6)24-7;1-8-10-25-28(20(13(2)3)14(4)5)27-16-15-17(19)26-18(16,12-24-15)9-11-29(21,22-6)23-7/h3*9,12,15-19H,8,11,13-14H2,1-7H3;10,13-18H,8-9,11-12H2,1-7H3;9,11,13-17H,8,10,12H2,1-7H3/b3*12-9+;13-10+;11-9+/t17?,18-,19+,20+,30?;17-,18+,19-,20+,30?;17-,18-,19+,20-,30?;16-,17+,18-,19-,29?;15-,16+,17-,18+,28?/m11011/s1
InChIKeyXXLUISKXSWWNEK-LRBHDJAISA-N
XLogP21.64
TPSA449.82 Ų
H-Bond Donors
H-Bond Acceptors43
Rotatable Bonds60
Heavy Atoms152
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002347.88
LogP ≤ 521.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 164967222?
The IUPAC name of CID 164967222 (CID 164967222) is not available.
What is the SMILES notation for CID 164967222?
The canonical SMILES for CID 164967222 is COP(=O)(/C=C/[C@@]12CO[C@@H](C[C@H](C)O1)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)OC.COP(=O)(/C=C/[C@@]12CO[C@@H]([C@H](C)CO1)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)OC.COP(=O)(/C=C/[C@]12CO[C@H](C[C@@H]1OP(OCCC#N)N(C(C)C)C(C)C)C(C)O2)OC.[B][C@@H]1O[C@@]2(/C=C/P(=O)(OC)OC)CCO[C@@H]1[C@@H]2OP(OCCC)N(C(C)C)C(C)C.[B][C@@H]1O[C@@]2(/C=C/P(=O)(OC)OC)CO[C@@H]1[C@@H]2OP(OCCC)N(C(C)C)C(C)C.
What is the InChIKey of CID 164967222?
The InChIKey is XXLUISKXSWWNEK-LRBHDJAISA-N. The full InChI is InChI=1S/3C20H36N2O7P2.C19H36BNO7P2.C18H34BNO7P2/c1-15(2)22(16(3)4)30(27-11-8-10-21)29-19-13-18-17(5)28-20(19,14-26-18)9-12-31(23,24-6)25-7;1-15(2)22(16(3)4)30(28-11-8-10-21)29-19-18-17(5)13-27-20(19,14-26-18)9-12-31(23,24-6)25-7;1-15(2)22(16(3)4)30(27-11-8-10-21)29-19-18-13-17(5)28-20(19,14-26-18)9-12-31(23,24-6)25-7;1-8-11-26-29(21(14(2)3)15(4)5)28-17-16-18(20)27-19(17,9-12-25-16)10-13-30(22,23-6)24-7;1-8-10-25-28(20(13(2)3)14(4)5)27-16-15-17(19)26-18(16,12-24-15)9-11-29(21,22-6)23-7/h3*9,12,15-19H,8,11,13-14H2,1-7H3;10,13-18H,8-9,11-12H2,1-7H3;9,11,13-17H,8,10,12H2,1-7H3/b3*12-9+;13-10+;11-9+/t17?,18-,19+,20+,30?;17-,18+,19-,20+,30?;17-,18-,19+,20-,30?;16-,17+,18-,19-,29?;15-,16+,17-,18+,28?/m11011/s1.
What are the key properties of CID 164967222?
CID 164967222 has a molecular weight of 2347.88 g/mol, XLogP of 21.64, 60 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164967222 is sourced from PubChem (CID 164967222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).