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

C26H24N4O4 — CID 162946902

IUPAC3-(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
SMILESCC1OC(n2c3ccc(O)cc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)CC(N)C1O
InChIInChI=1S/C26H24N4O4/c1-11-25(32)16(27)9-19(34-11)30-18-7-6-12(31)8-14(18)21-22-15(10-28-26(22)33)20-13-4-2-3-5-17(13)29-23(20)24(21)30/h2-8,11,16,19,25,29,31-32H,9-10,27H2,1H3,(H,28,33)
InChIKeyAARICDGIAQPTML-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.37
Rot. Bonds1

About 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

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 (PubChem CID 162946902) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID162946902
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name3-(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
SMILESCC1OC(n2c3ccc(O)cc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)CC(N)C1O
InChIInChI=1S/C26H24N4O4/c1-11-25(32)16(27)9-19(34-11)30-18-7-6-12(31)8-14(18)21-22-15(10-28-26(22)33)20-13-4-2-3-5-17(13)29-23(20)24(21)30/h2-8,11,16,19,25,29,31-32H,9-10,27H2,1H3,(H,28,33)
InChIKeyAARICDGIAQPTML-UHFFFAOYSA-N
XLogP3.37
TPSA125.53 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
(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
(2R,3R,4R,6R)-4-amino-3-hydroxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 163084012
7,19-difluoro-3-[(2R,3R,4R,6R)-5-fluoro-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-12-one
CID 58883501
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1OC(n2c3ccc(O)cc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)CC(N)C1O.
What is the InChIKey of 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?
The InChIKey is AARICDGIAQPTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-11-25(32)16(27)9-19(34-11)30-18-7-6-12(31)8-14(18)21-22-15(10-28-26(22)33)20-13-4-2-3-5-17(13)29-23(20)24(21)30/h2-8,11,16,19,25,29,31-32H,9-10,27H2,1H3,(H,28,33).
What are the key properties of 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?
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 has a molecular weight of 456.50 g/mol, XLogP of 3.37, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162946902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).