CID 139247396

C34H36N24O12 — CID 139247396

IUPAC—
SMILESO=C1N2CN3C(=O)N[C@@H]4[C@H]3N3CN5C(=O)N6CN7C(=O)N(CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N(CN4C3=O)[C@@H]3NC(=O)N(CN4C(=O)N(CN%13C(=O)N[C@H]8[C@@H]%139)[C@H]%10[C@@H]4%11)[C@@H]3%12)[C@H]3NC(=O)N(CN1[C@H]6[C@@H]25)[C@H]37
InChIInChI=1S/C34H36N24O12/c59-23-35-11-15-43(23)3-51-19-21-53(31(51)67)5-45-17-13(37-25(45)61)41-2-42-14-18-46(26(62)38-14)6-54-22-20-52(32(54)68)4-44-16-12(36-24(44)60)40(28(64)48(16)8-56(20)34(70)58(22)10-50(18)30(42)66)1-39(11)27(63)47(15)7-55(19)33(69)57(21)9-49(17)29(41)65/h11-22H,1-10H2,(H,35,59)(H,36,60)(H,37,61)(H,38,62)/t11-,12-,13+,14+,15+,16+,17-,18-,19-,20-,21+,22+
InChIKeyXKTLSPYFEIKRSB-ONMJGFMWSA-N
MW972.82 g/mol
LogP-6.46
Rot. Bonds

About CID 139247396

CID 139247396 (PubChem CID 139247396) has the molecular formula C34H36N24O12 and a molecular weight of 972.82 g/mol.

Molecular Properties

Compound NameCID 139247396
PubChem CID139247396
Molecular FormulaC34H36N24O12
Molecular Weight972.82 g/mol
Exact Mass972.29
IUPAC Name—
SMILESO=C1N2CN3C(=O)N[C@@H]4[C@H]3N3CN5C(=O)N6CN7C(=O)N(CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N(CN4C3=O)[C@@H]3NC(=O)N(CN4C(=O)N(CN%13C(=O)N[C@H]8[C@@H]%139)[C@H]%10[C@@H]4%11)[C@@H]3%12)[C@H]3NC(=O)N(CN1[C@H]6[C@@H]25)[C@H]37
InChIInChI=1S/C34H36N24O12/c59-23-35-11-15-43(23)3-51-19-21-53(31(51)67)5-45-17-13(37-25(45)61)41-2-42-14-18-46(26(62)38-14)6-54-22-20-52(32(54)68)4-44-16-12(36-24(44)60)40(28(64)48(16)8-56(20)34(70)58(22)10-50(18)30(42)66)1-39(11)27(63)47(15)7-55(19)33(69)57(21)9-49(17)29(41)65/h11-22H,1-10H2,(H,35,59)(H,36,60)(H,37,61)(H,38,62)/t11-,12-,13+,14+,15+,16+,17-,18-,19-,20-,21+,22+
InChIKeyXKTLSPYFEIKRSB-ONMJGFMWSA-N
XLogP-6.46
TPSA317.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.82
LogP ≤ 5-6.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of CID 139247396?
The IUPAC name of CID 139247396 (CID 139247396) is not available.
What is the SMILES notation for CID 139247396?
The canonical SMILES for CID 139247396 is O=C1N2CN3C(=O)N[C@@H]4[C@H]3N3CN5C(=O)N6CN7C(=O)N(CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N(CN4C3=O)[C@@H]3NC(=O)N(CN4C(=O)N(CN%13C(=O)N[C@H]8[C@@H]%139)[C@H]%10[C@@H]4%11)[C@@H]3%12)[C@H]3NC(=O)N(CN1[C@H]6[C@@H]25)[C@H]37.
What is the InChIKey of CID 139247396?
The InChIKey is XKTLSPYFEIKRSB-ONMJGFMWSA-N. The full InChI is InChI=1S/C34H36N24O12/c59-23-35-11-15-43(23)3-51-19-21-53(31(51)67)5-45-17-13(37-25(45)61)41-2-42-14-18-46(26(62)38-14)6-54-22-20-52(32(54)68)4-44-16-12(36-24(44)60)40(28(64)48(16)8-56(20)34(70)58(22)10-50(18)30(42)66)1-39(11)27(63)47(15)7-55(19)33(69)57(21)9-49(17)29(41)65/h11-22H,1-10H2,(H,35,59)(H,36,60)(H,37,61)(H,38,62)/t11-,12-,13+,14+,15+,16+,17-,18-,19-,20-,21+,22+.
What are the key properties of CID 139247396?
CID 139247396 has a molecular weight of 972.82 g/mol, XLogP of -6.46, 0 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139247396 is sourced from PubChem (CID 139247396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).