CID 178104665

C34H48IN7O5 — CID 178104665

IUPAC—
SMILESC[C@H](O)[C@H]1CC[C@@](C)(O)CN1c1nc(-c2noc3c2CCC[C@@]32CCCCC23OCCO3)nc2c1c(I)nn2[C@@H](C)[C@@H]1CCCN1C
InChIInChI=1S/C34H48IN7O5/c1-20(23-10-8-16-40(23)4)42-31-25(28(35)38-42)30(41-19-32(3,44)15-11-24(41)21(2)43)36-29(37-31)26-22-9-7-13-33(27(22)47-39-26)12-5-6-14-34(33)45-17-18-46-34/h20-21,23-24,43-44H,5-19H2,1-4H3/t20-,21-,23-,24+,32+,33-/m0/s1
InChIKeyWHGKKBBKRAFWDH-AELLQZGLSA-N
MW761.71 g/mol
LogP4.73
Rot. Bonds5

About CID 178104665

CID 178104665 (PubChem CID 178104665) has the molecular formula C34H48IN7O5 and a molecular weight of 761.71 g/mol.

Molecular Properties

Compound NameCID 178104665
PubChem CID178104665
Molecular FormulaC34H48IN7O5
Molecular Weight761.71 g/mol
Exact Mass761.28
IUPAC Name—
SMILESC[C@H](O)[C@H]1CC[C@@](C)(O)CN1c1nc(-c2noc3c2CCC[C@@]32CCCCC23OCCO3)nc2c1c(I)nn2[C@@H](C)[C@@H]1CCCN1C
InChIInChI=1S/C34H48IN7O5/c1-20(23-10-8-16-40(23)4)42-31-25(28(35)38-42)30(41-19-32(3,44)15-11-24(41)21(2)43)36-29(37-31)26-22-9-7-13-33(27(22)47-39-26)12-5-6-14-34(33)45-17-18-46-34/h20-21,23-24,43-44H,5-19H2,1-4H3/t20-,21-,23-,24+,32+,33-/m0/s1
InChIKeyWHGKKBBKRAFWDH-AELLQZGLSA-N
XLogP4.73
TPSA135.03 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.71
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 178104665?
The IUPAC name of CID 178104665 (CID 178104665) is not available.
What is the SMILES notation for CID 178104665?
The canonical SMILES for CID 178104665 is C[C@H](O)[C@H]1CC[C@@](C)(O)CN1c1nc(-c2noc3c2CCC[C@@]32CCCCC23OCCO3)nc2c1c(I)nn2[C@@H](C)[C@@H]1CCCN1C.
What is the InChIKey of CID 178104665?
The InChIKey is WHGKKBBKRAFWDH-AELLQZGLSA-N. The full InChI is InChI=1S/C34H48IN7O5/c1-20(23-10-8-16-40(23)4)42-31-25(28(35)38-42)30(41-19-32(3,44)15-11-24(41)21(2)43)36-29(37-31)26-22-9-7-13-33(27(22)47-39-26)12-5-6-14-34(33)45-17-18-46-34/h20-21,23-24,43-44H,5-19H2,1-4H3/t20-,21-,23-,24+,32+,33-/m0/s1.
What are the key properties of CID 178104665?
CID 178104665 has a molecular weight of 761.71 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178104665 is sourced from PubChem (CID 178104665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).