3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptazacyclohenicos-19-ene-2,5,8,11,14,17-hexone;20-hydroxy-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16-hexazacyclohenicosane-2,5,8,11,14,17-hexone

C43H73N13O13 — CID 162082168

IUPAC3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptazacyclohenicos-19-ene-2,5,8,11,14,17-hexone;20-hydroxy-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16-hexazacyclohenicosane-2,5,8,11,14,17-hexone
SMILESCC1/C=N\C(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)N1.CC1CC(O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC1=O
InChIInChI=1S/C22H38N6O7.C21H35N7O6/c1-9-8-16(29)10(2)23-18(31)12(4)25-20(33)14(6)27-22(35)15(7)28-21(34)13(5)26-19(32)11(3)24-17(9)30;1-9-8-22-10(2)16(29)24-12(4)18(31)26-14(6)20(33)28-15(7)21(34)27-13(5)19(32)25-11(3)17(30)23-9/h9-16,29H,8H2,1-7H3,(H,23,31)(H,24,30)(H,25,33)(H,26,32)(H,27,35)(H,28,34);8-15H,1-7H3,(H,23,30)(H,24,29)(H,25,32)(H,26,31)(H,27,34)(H,28,33)/b;22-8-
InChIKeyZCMGDBSWQCRQTQ-LBMSEHBRSA-N
MW980.13 g/mol
LogP-5.10
Rot. Bonds

About 3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptazacyclohenicos-19-ene-2,5,8,11,14,17-hexone;20-hydroxy-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16-hexazacyclohenicosane-2,5,8,11,14,17-hexone

3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptazacyclohenicos-19-ene-2,5,8,11,14,17-hexone;20-hydroxy-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16-hexazacyclohenicosane-2,5,8,11,14,17-hexone (PubChem CID 162082168) has the molecular formula C43H73N13O13 and a molecular weight of 980.13 g/mol. Its IUPAC name is 3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptazacyclohenicos-19-ene-2,5,8,11,14,17-hexone;20-hydroxy-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16-hexazacyclohenicosane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptazacyclohenicos-19-ene-2,5,8,11,14,17-hexone;20-hydroxy-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16-hexazacyclohenicosane-2,5,8,11,14,17-hexone
PubChem CID162082168
Molecular FormulaC43H73N13O13
Molecular Weight980.13 g/mol
Exact Mass979.55
IUPAC Name3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptazacyclohenicos-19-ene-2,5,8,11,14,17-hexone;20-hydroxy-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16-hexazacyclohenicosane-2,5,8,11,14,17-hexone
SMILESCC1/C=N\C(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)N1.CC1CC(O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC1=O
InChIInChI=1S/C22H38N6O7.C21H35N7O6/c1-9-8-16(29)10(2)23-18(31)12(4)25-20(33)14(6)27-22(35)15(7)28-21(34)13(5)26-19(32)11(3)24-17(9)30;1-9-8-22-10(2)16(29)24-12(4)18(31)26-14(6)20(33)28-15(7)21(34)27-13(5)19(32)25-11(3)17(30)23-9/h9-16,29H,8H2,1-7H3,(H,23,31)(H,24,30)(H,25,33)(H,26,32)(H,27,35)(H,28,34);8-15H,1-7H3,(H,23,30)(H,24,29)(H,25,32)(H,26,31)(H,27,34)(H,28,33)/b;22-8-
InChIKeyZCMGDBSWQCRQTQ-LBMSEHBRSA-N
XLogP-5.10
TPSA381.79 Ų
H-Bond Donors13
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.13
LogP ≤ 5-5.10
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1014

Analyze 3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptazacyclohenicos-19-ene-2,5,8,11,14,17-hexone;20-hydroxy-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16-hexazacyclohenicosane-2,5,8,11,14,17-hexone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,6S,9R,12S,15S)-3,6,9,12,15-pentamethyl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 102149559
4,7,10,13,16,19-hexamethyl-21-thia-3,6,9,12,15,18,23-heptazabicyclo[18.2.1]tricosane-2,5,8,11,14,17-hexone
CID 134573114
(5S,6S)-5-hydroxy-6-methylpiperidin-2-one
CID 86335302
(3R,6S)-3-(hydroxymethyl)-6-methylpiperazine-2,5-dione
CID 93496580
(3R,4R,5S)-4-hydroxy-3,5-dimethylpyrrolidin-2-one
CID 11194347
(3R)-3-methyl-5-phenylpyrrolidin-2-one
CID 155223213
(2S,5R,8S,11S)-2,5,8,11-tetramethyl-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione
CID 101471996
(2S,5R,8R,11S)-2,5,8,11-tetramethyl-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione
CID 101472004
(3R,6S)-3-[(1S)-1-hydroxyethyl]-6-methylpiperazine-2,5-dione
CID 129321124
5-methyl-2-sulfanyl-2,5-dihydro-1H-pyrimidin-6-one
CID 123506307
(2S,4R,5R)-4,5-dihydroxy-2-methylcyclohexan-1-one
CID 131160826
(2R,3R,4S,6S)-2,3,4-trihydroxy-6-methylcyclohexan-1-one
CID 102181044

Frequently Asked Questions

What is the IUPAC name of 3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptazacyclohenicos-19-ene-2,5,8,11,14,17-hexone;20-hydroxy-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16-hexazacyclohenicosane-2,5,8,11,14,17-hexone?
The IUPAC name of 3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptazacyclohenicos-19-ene-2,5,8,11,14,17-hexone;20-hydroxy-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16-hexazacyclohenicosane-2,5,8,11,14,17-hexone (CID 162082168) is 3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptazacyclohenicos-19-ene-2,5,8,11,14,17-hexone;20-hydroxy-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16-hexazacyclohenicosane-2,5,8,11,14,17-hexone.
What is the SMILES notation for 3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptazacyclohenicos-19-ene-2,5,8,11,14,17-hexone;20-hydroxy-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16-hexazacyclohenicosane-2,5,8,11,14,17-hexone?
The canonical SMILES for 3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptazacyclohenicos-19-ene-2,5,8,11,14,17-hexone;20-hydroxy-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16-hexazacyclohenicosane-2,5,8,11,14,17-hexone is CC1/C=N\C(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)C(=O)N1.CC1CC(O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C)NC1=O.
What is the InChIKey of 3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptazacyclohenicos-19-ene-2,5,8,11,14,17-hexone;20-hydroxy-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16-hexazacyclohenicosane-2,5,8,11,14,17-hexone?
The InChIKey is ZCMGDBSWQCRQTQ-LBMSEHBRSA-N. The full InChI is InChI=1S/C22H38N6O7.C21H35N7O6/c1-9-8-16(29)10(2)23-18(31)12(4)25-20(33)14(6)27-22(35)15(7)28-21(34)13(5)26-19(32)11(3)24-17(9)30;1-9-8-22-10(2)16(29)24-12(4)18(31)26-14(6)20(33)28-15(7)21(34)27-13(5)19(32)25-11(3)17(30)23-9/h9-16,29H,8H2,1-7H3,(H,23,31)(H,24,30)(H,25,33)(H,26,32)(H,27,35)(H,28,34);8-15H,1-7H3,(H,23,30)(H,24,29)(H,25,32)(H,26,31)(H,27,34)(H,28,33)/b;22-8-.
What are the key properties of 3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptazacyclohenicos-19-ene-2,5,8,11,14,17-hexone;20-hydroxy-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16-hexazacyclohenicosane-2,5,8,11,14,17-hexone?
3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptazacyclohenicos-19-ene-2,5,8,11,14,17-hexone;20-hydroxy-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16-hexazacyclohenicosane-2,5,8,11,14,17-hexone has a molecular weight of 980.13 g/mol, XLogP of -5.10, 0 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptazacyclohenicos-19-ene-2,5,8,11,14,17-hexone;20-hydroxy-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16-hexazacyclohenicosane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 162082168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).