(4S,5R)-2,7,12,17-tetraphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaene-4,5-diol

C44H30N2O2S2 — CID 24939228

IUPAC(4S,5R)-2,7,12,17-tetraphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaene-4,5-diol
SMILESO[C@@H]1c2nc(c(-c3ccccc3)c3ccc(s3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc(s4)c2-c2ccccc2)C=C3)[C@@H]1O
InChIInChI=1S/C44H30N2O2S2/c47-43-41-39(29-17-9-3-10-18-29)35-25-23-33(49-35)37(27-13-5-1-6-14-27)31-21-22-32(45-31)38(28-15-7-2-8-16-28)34-24-26-36(50-34)40(42(46-41)44(43)48)30-19-11-4-12-20-30/h1-26,43-44,47-48H/b37-31-,37-33-,38-32-,38-34-,39-35-,40-36-,41-39-,42-40-/t43-,44+
InChIKeyNTJNAQMAPAUPSA-OVEQEUOSSA-N
MW682.87 g/mol
LogP11.39
Rot. Bonds4

About (4S,5R)-2,7,12,17-tetraphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaene-4,5-diol

(4S,5R)-2,7,12,17-tetraphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaene-4,5-diol (PubChem CID 24939228) has the molecular formula C44H30N2O2S2 and a molecular weight of 682.87 g/mol. Its IUPAC name is (4S,5R)-2,7,12,17-tetraphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaene-4,5-diol.

Molecular Properties

Compound Name(4S,5R)-2,7,12,17-tetraphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaene-4,5-diol
PubChem CID24939228
Molecular FormulaC44H30N2O2S2
Molecular Weight682.87 g/mol
Exact Mass682.17
IUPAC Name(4S,5R)-2,7,12,17-tetraphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaene-4,5-diol
SMILESO[C@@H]1c2nc(c(-c3ccccc3)c3ccc(s3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc(s4)c2-c2ccccc2)C=C3)[C@@H]1O
InChIInChI=1S/C44H30N2O2S2/c47-43-41-39(29-17-9-3-10-18-29)35-25-23-33(49-35)37(27-13-5-1-6-14-27)31-21-22-32(45-31)38(28-15-7-2-8-16-28)34-24-26-36(50-34)40(42(46-41)44(43)48)30-19-11-4-12-20-30/h1-26,43-44,47-48H/b37-31-,37-33-,38-32-,38-34-,39-35-,40-36-,41-39-,42-40-/t43-,44+
InChIKeyNTJNAQMAPAUPSA-OVEQEUOSSA-N
XLogP11.39
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.87
LogP ≤ 511.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S,5R)-2,7,12,17-tetraphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaene-4,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2,7,12,17-tetraphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaene-4,5-diol?
The IUPAC name of (4S,5R)-2,7,12,17-tetraphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaene-4,5-diol (CID 24939228) is (4S,5R)-2,7,12,17-tetraphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaene-4,5-diol.
What is the SMILES notation for (4S,5R)-2,7,12,17-tetraphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaene-4,5-diol?
The canonical SMILES for (4S,5R)-2,7,12,17-tetraphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaene-4,5-diol is O[C@@H]1c2nc(c(-c3ccccc3)c3ccc(s3)c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc(s4)c2-c2ccccc2)C=C3)[C@@H]1O.
What is the InChIKey of (4S,5R)-2,7,12,17-tetraphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaene-4,5-diol?
The InChIKey is NTJNAQMAPAUPSA-OVEQEUOSSA-N. The full InChI is InChI=1S/C44H30N2O2S2/c47-43-41-39(29-17-9-3-10-18-29)35-25-23-33(49-35)37(27-13-5-1-6-14-27)31-21-22-32(45-31)38(28-15-7-2-8-16-28)34-24-26-36(50-34)40(42(46-41)44(43)48)30-19-11-4-12-20-30/h1-26,43-44,47-48H/b37-31-,37-33-,38-32-,38-34-,39-35-,40-36-,41-39-,42-40-/t43-,44+.
What are the key properties of (4S,5R)-2,7,12,17-tetraphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaene-4,5-diol?
(4S,5R)-2,7,12,17-tetraphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaene-4,5-diol has a molecular weight of 682.87 g/mol, XLogP of 11.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2,7,12,17-tetraphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),6,8,10,12,14,16(22),17,19-decaene-4,5-diol is sourced from PubChem (CID 24939228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).