CID 167552894

C97H178B2N8O35P10 — CID 167552894

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-RDIAQZANSA-N

MW2347.88 g/mol

LogP21.64

Rot. Bonds60

About CID 167552894

CID 167552894 (PubChem CID 167552894) has the molecular formula C97H178B2N8O35P10 and a molecular weight of 2347.88 g/mol.

Molecular Properties

Compound Name	CID 167552894
PubChem CID	167552894
Molecular Formula	C97H178B2N8O35P10
Molecular Weight	2347.88 g/mol
Exact Mass	2347.00
IUPAC Name	—
SMILES	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
InChI	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/h39,12,15-19H,8,11,13-14H2,1-7H3;10,13-18H,8-9,11-12H2,1-7H3;9,11,13-17H,8,10,12H2,1-7H3/b312-9+;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
InChIKey	XXLUISKXSWWNEK-RDIAQZANSA-N
XLogP	21.64
TPSA	449.82 Å²
H-Bond Donors
H-Bond Acceptors	43
Rotatable Bonds	60
Heavy Atoms	152
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2347.88
LogP ≤ 5	21.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	43

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 167552894?

The IUPAC name of CID 167552894 (CID 167552894) is not available.

What is the SMILES notation for CID 167552894?

The canonical SMILES for CID 167552894 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 167552894?

The InChIKey is XXLUISKXSWWNEK-RDIAQZANSA-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 167552894?

CID 167552894 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 167552894 is sourced from PubChem (CID 167552894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).