3-(4,5-dihydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one

C26H23N3O4 — CID 74941433

IUPAC3-(4,5-dihydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
SMILESCC1OC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)CC(O)C1O
InChIInChI=1S/C26H23N3O4/c1-12-25(31)18(30)10-19(33-12)29-17-9-5-3-7-14(17)21-22-15(11-27-26(22)32)20-13-6-2-4-8-16(13)28-23(20)24(21)29/h2-9,12,18-19,25,28,30-31H,10-11H2,1H3,(H,27,32)
InChIKeyMCPPOSAODOGSHG-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.70
Rot. Bonds1

About 3-(4,5-dihydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one

3-(4,5-dihydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one (PubChem CID 74941433) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 3-(4,5-dihydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one.

Molecular Properties

Compound Name3-(4,5-dihydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
PubChem CID74941433
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name3-(4,5-dihydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
SMILESCC1OC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)CC(O)C1O
InChIInChI=1S/C26H23N3O4/c1-12-25(31)18(30)10-19(33-12)29-17-9-5-3-7-14(17)21-22-15(11-27-26(22)32)20-13-6-2-4-8-16(13)28-23(20)24(21)29/h2-9,12,18-19,25,28,30-31H,10-11H2,1H3,(H,27,32)
InChIKeyMCPPOSAODOGSHG-UHFFFAOYSA-N
XLogP3.70
TPSA99.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-(4,5-dihydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one with MolForge

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Related Compounds

3-(4-hydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
CID 129302274
3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
CID 58292357
3-(4-amino-5-hydroxy-6-methyloxan-2-yl)-7-hydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one
CID 162946902
N-[(2S,3S,4S,6R)-6-(12,14-dioxo-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)-3-hydroxy-2-methyloxan-4-yl]benzamide
CID 11376389
(2S,3R,5R)-3-hydroxy-N-(2-hydroxyethyl)-2-methyl-5-(12-oxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)oxolane-3-carboxamide
CID 145487381
3-acetyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
CID 19917813
3-[(2S)-oxolan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 70790552
3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 139953974
3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 11351560
3-[(2R)-oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 126692364
(15S,16S)-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid
CID 138513678
(3S,4R,6R)-6-(12,14-dimethylidene-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),2(10),4,6,8,11(15),17,19,21-nonaen-3-yl)oxane-3,4-diol
CID 154979372

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one?
The IUPAC name of 3-(4,5-dihydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one (CID 74941433) is 3-(4,5-dihydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one.
What is the SMILES notation for 3-(4,5-dihydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one?
The canonical SMILES for 3-(4,5-dihydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one is CC1OC(n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)CC(O)C1O.
What is the InChIKey of 3-(4,5-dihydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one?
The InChIKey is MCPPOSAODOGSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-12-25(31)18(30)10-19(33-12)29-17-9-5-3-7-14(17)21-22-15(11-27-26(22)32)20-13-6-2-4-8-16(13)28-23(20)24(21)29/h2-9,12,18-19,25,28,30-31H,10-11H2,1H3,(H,27,32).
What are the key properties of 3-(4,5-dihydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one?
3-(4,5-dihydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one has a molecular weight of 441.49 g/mol, XLogP of 3.70, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one is sourced from PubChem (CID 74941433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).