CID 162099612

C70H109BCl2N10NaO21P2 — CID 162099612

IUPAC—

SMILESCC(C)(C)OC(=O)CCC(CO)(OC[C@H]1O[C@@H](n2ncc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)P(C)(C)=O.CCOC(=O)C(CCC(=O)OC(C)(C)C)(OC[C@H]1O[C@@H](n2ncc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)P(C)(C)=O.[B].[H-].[Na+]

InChIInChI=1S/C36H55ClN5O11P.C34H53ClN5O10P.B.Na.H/c1-12-47-30(44)36(54(10,11)46,18-17-24(43)50-33(2,3)4)48-20-23-25-26(52-35(8,9)51-25)29(49-23)42-28-22(19-38-42)27(39-31(37)40-28)41(21-15-13-14-16-21)32(45)53-34(5,6)7;1-31(2,3)47-23(42)15-16-34(19-41,51(9,10)44)45-18-22-24-25(49-33(7,8)48-24)28(46-22)40-27-21(17-36-40)26(37-29(35)38-27)39(20-13-11-12-14-20)30(43)50-32(4,5)6;;;/h19,21,23,25-26,29H,12-18,20H2,1-11H3;17,20,22,24-25,28,41H,11-16,18-19H2,1-10H3;;;/q;;;+1;-1/t23-,25-,26-,29-,36?;22-,24-,25-,28-,34?;;;/m11.../s1

InChIKeyIAAFFJFFYNQYRS-TWSJLRCESA-N

MW1593.35 g/mol

LogP9.37

Rot. Bonds23

About CID 162099612

CID 162099612 (PubChem CID 162099612) has the molecular formula C70H109BCl2N10NaO21P2 and a molecular weight of 1593.35 g/mol.

Molecular Properties

Compound Name	CID 162099612
PubChem CID	162099612
Molecular Formula	C70H109BCl2N10NaO21P2
Molecular Weight	1593.35 g/mol
Exact Mass	1591.66
IUPAC Name	—
SMILES	CC(C)(C)OC(=O)CCC(CO)(OC[C@H]1O[C@@H](n2ncc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)P(C)(C)=O.CCOC(=O)C(CCC(=O)OC(C)(C)C)(OC[C@H]1O[C@@H](n2ncc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)P(C)(C)=O.[B].[H-].[Na+]
InChI	InChI=1S/C36H55ClN5O11P.C34H53ClN5O10P.B.Na.H/c1-12-47-30(44)36(54(10,11)46,18-17-24(43)50-33(2,3)4)48-20-23-25-26(52-35(8,9)51-25)29(49-23)42-28-22(19-38-42)27(39-31(37)40-28)41(21-15-13-14-16-21)32(45)53-34(5,6)7;1-31(2,3)47-23(42)15-16-34(19-41,51(9,10)44)45-18-22-24-25(49-33(7,8)48-24)28(46-22)40-27-21(17-36-40)26(37-29(35)38-27)39(20-13-11-12-14-20)30(43)50-32(4,5)6;;;/h19,21,23,25-26,29H,12-18,20H2,1-11H3;17,20,22,24-25,28,41H,11-16,18-19H2,1-10H3;;;/q;;;+1;-1/t23-,25-,26-,29-,36?;22-,24-,25-,28-,34?;;;/m11.../s1
InChIKey	IAAFFJFFYNQYRS-TWSJLRCESA-N
XLogP	9.37
TPSA	353.39 Å²
H-Bond Donors	1
H-Bond Acceptors	29
Rotatable Bonds	23
Heavy Atoms	107
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1593.35
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162099612?

The IUPAC name of CID 162099612 (CID 162099612) is not available.

What is the SMILES notation for CID 162099612?

The canonical SMILES for CID 162099612 is CC(C)(C)OC(=O)CCC(CO)(OC[C@H]1O[C@@H](n2ncc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)P(C)(C)=O.CCOC(=O)C(CCC(=O)OC(C)(C)C)(OC[C@H]1O[C@@H](n2ncc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)P(C)(C)=O.[B].[H-].[Na+].

What is the InChIKey of CID 162099612?

The InChIKey is IAAFFJFFYNQYRS-TWSJLRCESA-N. The full InChI is InChI=1S/C36H55ClN5O11P.C34H53ClN5O10P.B.Na.H/c1-12-47-30(44)36(54(10,11)46,18-17-24(43)50-33(2,3)4)48-20-23-25-26(52-35(8,9)51-25)29(49-23)42-28-22(19-38-42)27(39-31(37)40-28)41(21-15-13-14-16-21)32(45)53-34(5,6)7;1-31(2,3)47-23(42)15-16-34(19-41,51(9,10)44)45-18-22-24-25(49-33(7,8)48-24)28(46-22)40-27-21(17-36-40)26(37-29(35)38-27)39(20-13-11-12-14-20)30(43)50-32(4,5)6;;;/h19,21,23,25-26,29H,12-18,20H2,1-11H3;17,20,22,24-25,28,41H,11-16,18-19H2,1-10H3;;;/q;;;+1;-1/t23-,25-,26-,29-,36?;22-,24-,25-,28-,34?;;;/m11.../s1.

What are the key properties of CID 162099612?

CID 162099612 has a molecular weight of 1593.35 g/mol, XLogP of 9.37, 23 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162099612 is sourced from PubChem (CID 162099612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).