(11R,12S)-11,12-dihydroxy-8,15,25-triazaheptacyclo[13.12.2.02,7.08,28.016,21.022,29.023,27]nonacosa-1(27),2,4,6,16,18,20,22,28-nonaen-24-one

C26H23N3O3 — CID 45272486

IUPAC(11R,12S)-11,12-dihydroxy-8,15,25-triazaheptacyclo[13.12.2.02,7.08,28.016,21.022,29.023,27]nonacosa-1(27),2,4,6,16,18,20,22,28-nonaen-24-one
SMILESO=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CC[C@@H](O)[C@@H](O)CC3
InChIInChI=1S/C26H23N3O3/c30-19-9-11-28-17-7-3-1-5-14(17)21-16-13-27-26(32)23(16)22-15-6-2-4-8-18(15)29(12-10-20(19)31)25(22)24(21)28/h1-8,19-20,30-31H,9-13H2,(H,27,32)/t19-,20+/m1/s1
InChIKeyVDNWEMSOQYMEDL-UXHICEINSA-N
MW425.49 g/mol
LogP3.66
Rot. Bonds

About (11R,12S)-11,12-dihydroxy-8,15,25-triazaheptacyclo[13.12.2.02,7.08,28.016,21.022,29.023,27]nonacosa-1(27),2,4,6,16,18,20,22,28-nonaen-24-one

(11R,12S)-11,12-dihydroxy-8,15,25-triazaheptacyclo[13.12.2.02,7.08,28.016,21.022,29.023,27]nonacosa-1(27),2,4,6,16,18,20,22,28-nonaen-24-one (PubChem CID 45272486) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is (11R,12S)-11,12-dihydroxy-8,15,25-triazaheptacyclo[13.12.2.02,7.08,28.016,21.022,29.023,27]nonacosa-1(27),2,4,6,16,18,20,22,28-nonaen-24-one.

Molecular Properties

Compound Name(11R,12S)-11,12-dihydroxy-8,15,25-triazaheptacyclo[13.12.2.02,7.08,28.016,21.022,29.023,27]nonacosa-1(27),2,4,6,16,18,20,22,28-nonaen-24-one
PubChem CID45272486
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name(11R,12S)-11,12-dihydroxy-8,15,25-triazaheptacyclo[13.12.2.02,7.08,28.016,21.022,29.023,27]nonacosa-1(27),2,4,6,16,18,20,22,28-nonaen-24-one
SMILESO=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CC[C@@H](O)[C@@H](O)CC3
InChIInChI=1S/C26H23N3O3/c30-19-9-11-28-17-7-3-1-5-14(17)21-16-13-27-26(32)23(16)22-15-6-2-4-8-18(15)29(12-10-20(19)31)25(22)24(21)28/h1-8,19-20,30-31H,9-13H2,(H,27,32)/t19-,20+/m1/s1
InChIKeyVDNWEMSOQYMEDL-UXHICEINSA-N
XLogP3.66
TPSA79.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (11R,12S)-11,12-dihydroxy-8,15,25-triazaheptacyclo[13.12.2.02,7.08,28.016,21.022,29.023,27]nonacosa-1(27),2,4,6,16,18,20,22,28-nonaen-24-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,12S)-11,12-dihydroxy-8,15,25-triazaheptacyclo[13.12.2.02,7.08,28.016,21.022,29.023,27]nonacosa-1(27),2,4,6,16,18,20,22,28-nonaen-24-one?
The IUPAC name of (11R,12S)-11,12-dihydroxy-8,15,25-triazaheptacyclo[13.12.2.02,7.08,28.016,21.022,29.023,27]nonacosa-1(27),2,4,6,16,18,20,22,28-nonaen-24-one (CID 45272486) is (11R,12S)-11,12-dihydroxy-8,15,25-triazaheptacyclo[13.12.2.02,7.08,28.016,21.022,29.023,27]nonacosa-1(27),2,4,6,16,18,20,22,28-nonaen-24-one.
What is the SMILES notation for (11R,12S)-11,12-dihydroxy-8,15,25-triazaheptacyclo[13.12.2.02,7.08,28.016,21.022,29.023,27]nonacosa-1(27),2,4,6,16,18,20,22,28-nonaen-24-one?
The canonical SMILES for (11R,12S)-11,12-dihydroxy-8,15,25-triazaheptacyclo[13.12.2.02,7.08,28.016,21.022,29.023,27]nonacosa-1(27),2,4,6,16,18,20,22,28-nonaen-24-one is O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CC[C@@H](O)[C@@H](O)CC3.
What is the InChIKey of (11R,12S)-11,12-dihydroxy-8,15,25-triazaheptacyclo[13.12.2.02,7.08,28.016,21.022,29.023,27]nonacosa-1(27),2,4,6,16,18,20,22,28-nonaen-24-one?
The InChIKey is VDNWEMSOQYMEDL-UXHICEINSA-N. The full InChI is InChI=1S/C26H23N3O3/c30-19-9-11-28-17-7-3-1-5-14(17)21-16-13-27-26(32)23(16)22-15-6-2-4-8-18(15)29(12-10-20(19)31)25(22)24(21)28/h1-8,19-20,30-31H,9-13H2,(H,27,32)/t19-,20+/m1/s1.
What are the key properties of (11R,12S)-11,12-dihydroxy-8,15,25-triazaheptacyclo[13.12.2.02,7.08,28.016,21.022,29.023,27]nonacosa-1(27),2,4,6,16,18,20,22,28-nonaen-24-one?
(11R,12S)-11,12-dihydroxy-8,15,25-triazaheptacyclo[13.12.2.02,7.08,28.016,21.022,29.023,27]nonacosa-1(27),2,4,6,16,18,20,22,28-nonaen-24-one has a molecular weight of 425.49 g/mol, XLogP of 3.66, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,12S)-11,12-dihydroxy-8,15,25-triazaheptacyclo[13.12.2.02,7.08,28.016,21.022,29.023,27]nonacosa-1(27),2,4,6,16,18,20,22,28-nonaen-24-one is sourced from PubChem (CID 45272486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).