CID 139145819

C75H70N6O11 — CID 139145819

IUPAC—
SMILESC[C-]1c2cc(c(O)cc2O)[C@H](C)c2cc(c(O)cc2O)C(C)c2cc(c(O)cc2O)[C@@H](C)c2cc1c(O)cc2O.O.O.O=C(c1ccccc1)c1ccccc1.[H+].c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C32H31O8.C13H10O.3C10H8N2.2H2O/c1-13-17-5-19(27(35)9-25(17)33)14(2)21-7-23(31(39)11-29(21)37)16(4)24-8-22(30(38)12-32(24)40)15(3)20-6-18(13)26(34)10-28(20)36;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;3*1-5-11-6-2-9(1)10-3-7-12-8-4-10;;/h5-15,33-40H,1-4H3;1-10H;3*1-8H;2*1H2/q-1;;;;;;/p+1/t14-,15-;;;;;;/m1....../s1
InChIKeyABKQJFLAXXMEPJ-MWZOIYJASA-O
MW1231.42 g/mol
LogP13.90
Rot. Bonds5

About CID 139145819

CID 139145819 (PubChem CID 139145819) has the molecular formula C75H70N6O11 and a molecular weight of 1231.42 g/mol.

Molecular Properties

Compound NameCID 139145819
PubChem CID139145819
Molecular FormulaC75H70N6O11
Molecular Weight1231.42 g/mol
Exact Mass1230.51
IUPAC Name—
SMILESC[C-]1c2cc(c(O)cc2O)[C@H](C)c2cc(c(O)cc2O)C(C)c2cc(c(O)cc2O)[C@@H](C)c2cc1c(O)cc2O.O.O.O=C(c1ccccc1)c1ccccc1.[H+].c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C32H31O8.C13H10O.3C10H8N2.2H2O/c1-13-17-5-19(27(35)9-25(17)33)14(2)21-7-23(31(39)11-29(21)37)16(4)24-8-22(30(38)12-32(24)40)15(3)20-6-18(13)26(34)10-28(20)36;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;3*1-5-11-6-2-9(1)10-3-7-12-8-4-10;;/h5-15,33-40H,1-4H3;1-10H;3*1-8H;2*1H2/q-1;;;;;;/p+1/t14-,15-;;;;;;/m1....../s1
InChIKeyABKQJFLAXXMEPJ-MWZOIYJASA-O
XLogP13.90
TPSA319.25 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001231.42
LogP ≤ 513.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139145819?
The IUPAC name of CID 139145819 (CID 139145819) is not available.
What is the SMILES notation for CID 139145819?
The canonical SMILES for CID 139145819 is C[C-]1c2cc(c(O)cc2O)[C@H](C)c2cc(c(O)cc2O)C(C)c2cc(c(O)cc2O)[C@@H](C)c2cc1c(O)cc2O.O.O.O=C(c1ccccc1)c1ccccc1.[H+].c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of CID 139145819?
The InChIKey is ABKQJFLAXXMEPJ-MWZOIYJASA-O. The full InChI is InChI=1S/C32H31O8.C13H10O.3C10H8N2.2H2O/c1-13-17-5-19(27(35)9-25(17)33)14(2)21-7-23(31(39)11-29(21)37)16(4)24-8-22(30(38)12-32(24)40)15(3)20-6-18(13)26(34)10-28(20)36;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;3*1-5-11-6-2-9(1)10-3-7-12-8-4-10;;/h5-15,33-40H,1-4H3;1-10H;3*1-8H;2*1H2/q-1;;;;;;/p+1/t14-,15-;;;;;;/m1....../s1.
What are the key properties of CID 139145819?
CID 139145819 has a molecular weight of 1231.42 g/mol, XLogP of 13.90, 5 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139145819 is sourced from PubChem (CID 139145819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).