(16S)-16-hydroxy-16-(hydroxymethyl)-15-methoxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one

C25H21N3O4 — CID 143835447

IUPAC(16S)-16-hydroxy-16-(hydroxymethyl)-15-methoxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one
SMILESCOC1n2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)C[C@]1(O)CO)C(=O)NC4
InChIInChI=1S/C25H21N3O4/c1-32-24-25(31,12-29)11-27-16-8-4-2-6-13(16)19-20-15(10-26-23(20)30)18-14-7-3-5-9-17(14)28(24)22(18)21(19)27/h2-9,24,29,31H,10-12H2,1H3,(H,26,30)/t24?,25-/m0/s1
InChIKeyXOKKAIDXLXTLFU-BBMPLOMVSA-N
MW427.46 g/mol
LogP3.03
Rot. Bonds2

About (16S)-16-hydroxy-16-(hydroxymethyl)-15-methoxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one

(16S)-16-hydroxy-16-(hydroxymethyl)-15-methoxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one (PubChem CID 143835447) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is (16S)-16-hydroxy-16-(hydroxymethyl)-15-methoxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one.

Molecular Properties

Compound Name(16S)-16-hydroxy-16-(hydroxymethyl)-15-methoxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one
PubChem CID143835447
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name(16S)-16-hydroxy-16-(hydroxymethyl)-15-methoxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one
SMILESCOC1n2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)C[C@]1(O)CO)C(=O)NC4
InChIInChI=1S/C25H21N3O4/c1-32-24-25(31,12-29)11-27-16-8-4-2-6-13(16)19-20-15(10-26-23(20)30)18-14-7-3-5-9-17(14)28(24)22(18)21(19)27/h2-9,24,29,31H,10-12H2,1H3,(H,26,30)/t24?,25-/m0/s1
InChIKeyXOKKAIDXLXTLFU-BBMPLOMVSA-N
XLogP3.03
TPSA88.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (16S)-16-hydroxy-16-(hydroxymethyl)-15-methoxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16S)-16-hydroxy-16-(hydroxymethyl)-15-methoxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one?
The IUPAC name of (16S)-16-hydroxy-16-(hydroxymethyl)-15-methoxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one (CID 143835447) is (16S)-16-hydroxy-16-(hydroxymethyl)-15-methoxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one.
What is the SMILES notation for (16S)-16-hydroxy-16-(hydroxymethyl)-15-methoxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one?
The canonical SMILES for (16S)-16-hydroxy-16-(hydroxymethyl)-15-methoxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one is COC1n2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)C[C@]1(O)CO)C(=O)NC4.
What is the InChIKey of (16S)-16-hydroxy-16-(hydroxymethyl)-15-methoxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one?
The InChIKey is XOKKAIDXLXTLFU-BBMPLOMVSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-32-24-25(31,12-29)11-27-16-8-4-2-6-13(16)19-20-15(10-26-23(20)30)18-14-7-3-5-9-17(14)28(24)22(18)21(19)27/h2-9,24,29,31H,10-12H2,1H3,(H,26,30)/t24?,25-/m0/s1.
What are the key properties of (16S)-16-hydroxy-16-(hydroxymethyl)-15-methoxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one?
(16S)-16-hydroxy-16-(hydroxymethyl)-15-methoxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one has a molecular weight of 427.46 g/mol, XLogP of 3.03, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (16S)-16-hydroxy-16-(hydroxymethyl)-15-methoxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one is sourced from PubChem (CID 143835447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).