CID 102412482

C34H46N3O14P2+2 — CID 102412482

IUPAC—
SMILESCc1cn([C@H]2CC[C@@H](CO[P+]([O-])(O[NH3+])O[P+]([O-])(OCc3ccc(OC(=O)C(C)(C)C)cc3)OCc3ccc(OC(=[O+])C(C)(C)C)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C34H45N3O14P2/c1-22-18-37(32(41)36-29(22)38)28-17-16-27(47-28)21-46-53(43,50-35)51-52(42,44-19-23-8-12-25(13-9-23)48-30(39)33(2,3)4)45-20-24-10-14-26(15-11-24)49-31(40)34(5,6)7/h8-15,18,27-28H,16-17,19-21H2,1-7,35H3/q+1/p+1/t27-,28+,53?/m0/s1
InChIKeyRGSBMYMJJYNFRD-KWNKOPKGSA-O
MW782.70 g/mol
LogP3.14
Rot. Bonds15

About CID 102412482

CID 102412482 (PubChem CID 102412482) has the molecular formula C34H46N3O14P2+2 and a molecular weight of 782.70 g/mol.

Molecular Properties

Compound NameCID 102412482
PubChem CID102412482
Molecular FormulaC34H46N3O14P2+2
Molecular Weight782.70 g/mol
Exact Mass782.24
IUPAC Name—
SMILESCc1cn([C@H]2CC[C@@H](CO[P+]([O-])(O[NH3+])O[P+]([O-])(OCc3ccc(OC(=O)C(C)(C)C)cc3)OCc3ccc(OC(=[O+])C(C)(C)C)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C34H45N3O14P2/c1-22-18-37(32(41)36-29(22)38)28-17-16-27(47-28)21-46-53(43,50-35)51-52(42,44-19-23-8-12-25(13-9-23)48-30(39)33(2,3)4)45-20-24-10-14-26(15-11-24)49-31(40)34(5,6)7/h8-15,18,27-28H,16-17,19-21H2,1-7,35H3/q+1/p+1/t27-,28+,53?/m0/s1
InChIKeyRGSBMYMJJYNFRD-KWNKOPKGSA-O
XLogP3.14
TPSA239.43 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.70
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 102412482?
The IUPAC name of CID 102412482 (CID 102412482) is not available.
What is the SMILES notation for CID 102412482?
The canonical SMILES for CID 102412482 is Cc1cn([C@H]2CC[C@@H](CO[P+]([O-])(O[NH3+])O[P+]([O-])(OCc3ccc(OC(=O)C(C)(C)C)cc3)OCc3ccc(OC(=[O+])C(C)(C)C)cc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of CID 102412482?
The InChIKey is RGSBMYMJJYNFRD-KWNKOPKGSA-O. The full InChI is InChI=1S/C34H45N3O14P2/c1-22-18-37(32(41)36-29(22)38)28-17-16-27(47-28)21-46-53(43,50-35)51-52(42,44-19-23-8-12-25(13-9-23)48-30(39)33(2,3)4)45-20-24-10-14-26(15-11-24)49-31(40)34(5,6)7/h8-15,18,27-28H,16-17,19-21H2,1-7,35H3/q+1/p+1/t27-,28+,53?/m0/s1.
What are the key properties of CID 102412482?
CID 102412482 has a molecular weight of 782.70 g/mol, XLogP of 3.14, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102412482 is sourced from PubChem (CID 102412482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).