CID 175200030

C41H65N8O3Zn- — CID 175200030

IUPAC—
SMILESO=C(O)CCc1ccc(O)cc1.[CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12.[Zn]
InChIInChI=1S/C32H55N8.C9H10O3.Zn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;10-8-4-1-7(2-5-8)3-6-9(11)12;/h9,17-40H,1-8,10-16H2;1-2,4-5,10H,3,6H2,(H,11,12);/q-1;;
InChIKeyFWNAFEOVIWKLNP-UHFFFAOYSA-N
MW783.41 g/mol
LogP3.83
Rot. Bonds3

About CID 175200030

CID 175200030 (PubChem CID 175200030) has the molecular formula C41H65N8O3Zn- and a molecular weight of 783.41 g/mol.

Molecular Properties

Compound NameCID 175200030
PubChem CID175200030
Molecular FormulaC41H65N8O3Zn-
Molecular Weight783.41 g/mol
Exact Mass781.45
IUPAC Name—
SMILESO=C(O)CCc1ccc(O)cc1.[CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12.[Zn]
InChIInChI=1S/C32H55N8.C9H10O3.Zn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;10-8-4-1-7(2-5-8)3-6-9(11)12;/h9,17-40H,1-8,10-16H2;1-2,4-5,10H,3,6H2,(H,11,12);/q-1;;
InChIKeyFWNAFEOVIWKLNP-UHFFFAOYSA-N
XLogP3.83
TPSA153.77 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.41
LogP ≤ 53.83
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 175200030?
The IUPAC name of CID 175200030 (CID 175200030) is not available.
What is the SMILES notation for CID 175200030?
The canonical SMILES for CID 175200030 is O=C(O)CCc1ccc(O)cc1.[CH-]1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C12.[Zn].
What is the InChIKey of CID 175200030?
The InChIKey is FWNAFEOVIWKLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N8.C9H10O3.Zn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;10-8-4-1-7(2-5-8)3-6-9(11)12;/h9,17-40H,1-8,10-16H2;1-2,4-5,10H,3,6H2,(H,11,12);/q-1;;.
What are the key properties of CID 175200030?
CID 175200030 has a molecular weight of 783.41 g/mol, XLogP of 3.83, 3 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175200030 is sourced from PubChem (CID 175200030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).