1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-(3-hydroxyazetidin-1-yl)ethanone

C23H43N3O7 — CID 155997441

IUPAC1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-(3-hydroxyazetidin-1-yl)ethanone
SMILESCO[C@@H]1CN(C(C)=O)C[C@@H](CC(C)C)N(C(=O)CN2CC(O)C2)CCCCOC[C@@H](O)[C@H]1O
InChIInChI=1S/C23H43N3O7/c1-16(2)9-18-10-25(17(3)27)13-21(32-4)23(31)20(29)15-33-8-6-5-7-26(18)22(30)14-24-11-19(28)12-24/h16,18-21,23,28-29,31H,5-15H2,1-4H3/t18-,20-,21-,23-/m1/s1
InChIKeyKGVZSHIPJQOXOZ-KTDPBYDISA-N
MW473.61 g/mol
LogP-0.70
Rot. Bonds5

About 1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-(3-hydroxyazetidin-1-yl)ethanone

1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-(3-hydroxyazetidin-1-yl)ethanone (PubChem CID 155997441) has the molecular formula C23H43N3O7 and a molecular weight of 473.61 g/mol. Its IUPAC name is 1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-(3-hydroxyazetidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-(3-hydroxyazetidin-1-yl)ethanone
PubChem CID155997441
Molecular FormulaC23H43N3O7
Molecular Weight473.61 g/mol
Exact Mass473.31
IUPAC Name1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-(3-hydroxyazetidin-1-yl)ethanone
SMILESCO[C@@H]1CN(C(C)=O)C[C@@H](CC(C)C)N(C(=O)CN2CC(O)C2)CCCCOC[C@@H](O)[C@H]1O
InChIInChI=1S/C23H43N3O7/c1-16(2)9-18-10-25(17(3)27)13-21(32-4)23(31)20(29)15-33-8-6-5-7-26(18)22(30)14-24-11-19(28)12-24/h16,18-21,23,28-29,31H,5-15H2,1-4H3/t18-,20-,21-,23-/m1/s1
InChIKeyKGVZSHIPJQOXOZ-KTDPBYDISA-N
XLogP-0.70
TPSA123.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-(3-hydroxyazetidin-1-yl)ethanone with MolForge

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Related Compounds

1-[(7R,11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-(3-hydroxyazetidin-1-yl)ethanone
CID 155997472
1-[(7S,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(3-methyloxetan-3-yl)methyl]amino]ethanone
CID 155997424
1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-[4-(trifluoromethyl)benzoyl]-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
CID 155996997
1-[(7S,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-3-(3-fluorophenyl)prop-2-en-1-one
CID 171147223
1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[oxolan-2-ylmethyl(propyl)amino]ethanone
CID 155997464
1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]ethanone
CID 155997457
1-[(7R,11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
CID 155997482
1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[3-(2-methylimidazol-1-yl)propylamino]ethanone
CID 155997454
1-[(7S,11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-6-(2-pyrimidin-2-ylsulfanylacetyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone
CID 155998244
1-[(7S,11R,12R,13R)-6-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone
CID 155997063
[(7R,11R,12R,13R)-6-(2-chlorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone
CID 155997040
1-[(7S,8S,12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-7-(3-methoxyphenyl)-8-propan-2-yl-1-oxa-6,10-diazacyclopentadec-6-yl]-2-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 155995604

Frequently Asked Questions

What is the IUPAC name of 1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-(3-hydroxyazetidin-1-yl)ethanone?
The IUPAC name of 1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-(3-hydroxyazetidin-1-yl)ethanone (CID 155997441) is 1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-(3-hydroxyazetidin-1-yl)ethanone.
What is the SMILES notation for 1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-(3-hydroxyazetidin-1-yl)ethanone?
The canonical SMILES for 1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-(3-hydroxyazetidin-1-yl)ethanone is CO[C@@H]1CN(C(C)=O)C[C@@H](CC(C)C)N(C(=O)CN2CC(O)C2)CCCCOC[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-(3-hydroxyazetidin-1-yl)ethanone?
The InChIKey is KGVZSHIPJQOXOZ-KTDPBYDISA-N. The full InChI is InChI=1S/C23H43N3O7/c1-16(2)9-18-10-25(17(3)27)13-21(32-4)23(31)20(29)15-33-8-6-5-7-26(18)22(30)14-24-11-19(28)12-24/h16,18-21,23,28-29,31H,5-15H2,1-4H3/t18-,20-,21-,23-/m1/s1.
What are the key properties of 1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-(3-hydroxyazetidin-1-yl)ethanone?
1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-(3-hydroxyazetidin-1-yl)ethanone has a molecular weight of 473.61 g/mol, XLogP of -0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R,11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-(3-hydroxyazetidin-1-yl)ethanone is sourced from PubChem (CID 155997441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).