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

C28H53N3O7 — CID 155997464

IUPAC1-[(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
SMILESCCCN(CC(=O)N1CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)CN(C(C)=O)C[C@H]1CC(C)C)CC1CCCO1
InChIInChI=1S/C28H53N3O7/c1-6-11-29(17-24-10-9-14-38-24)19-27(34)31-12-7-8-13-37-20-25(33)28(35)26(36-5)18-30(22(4)32)16-23(31)15-21(2)3/h21,23-26,28,33,35H,6-20H2,1-5H3/t23-,24?,25-,26-,28-/m1/s1
InChIKeyMZSRZTFPWGSDCD-BIGZWIPNSA-N
MW543.75 g/mol
LogP1.52
Rot. Bonds9

About 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

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 (PubChem CID 155997464) has the molecular formula C28H53N3O7 and a molecular weight of 543.75 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-[oxolan-2-ylmethyl(propyl)amino]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-[oxolan-2-ylmethyl(propyl)amino]ethanone
PubChem CID155997464
Molecular FormulaC28H53N3O7
Molecular Weight543.75 g/mol
Exact Mass543.39
IUPAC Name1-[(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
SMILESCCCN(CC(=O)N1CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)CN(C(C)=O)C[C@H]1CC(C)C)CC1CCCO1
InChIInChI=1S/C28H53N3O7/c1-6-11-29(17-24-10-9-14-38-24)19-27(34)31-12-7-8-13-37-20-25(33)28(35)26(36-5)18-30(22(4)32)16-23(31)15-21(2)3/h21,23-26,28,33,35H,6-20H2,1-5H3/t23-,24?,25-,26-,28-/m1/s1
InChIKeyMZSRZTFPWGSDCD-BIGZWIPNSA-N
XLogP1.52
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.75
LogP ≤ 51.52
H-Bond Donors ≤ 52
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-[oxolan-2-ylmethyl(propyl)amino]ethanone with MolForge

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Related Compounds

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-[(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-[(7R,11R,12R,13R)-9-(2-fluorobenzoyl)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-[2-(2-fluorophenoxy)ethyl-methylamino]ethanone
CID 155997477
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
2-methyl-3-[oxolan-2-ylmethyl(propyl)amino]propanoic acid
CID 82328121
1-[(11R,12R,13R)-12,13-dihydroxy-11-methoxy-7-(2-methylpropyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-2-methoxyethanone
CID 171687798
methyl 3-[2-methylpropyl(oxolan-2-ylmethyl)amino]propanoate
CID 60606291
2-[[(2S)-oxan-2-yl]methyl-propylamino]-N-propan-2-ylacetamide
CID 95344913
(4S)-12-ethyl-4-(2-methylpropyl)-5-[2-(oxan-2-yl)acetyl]-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133079527
1-[(12S,13S,14S)-13,14-dihydroxy-12-methoxy-6-(pyridin-4-ylmethyl)-1-oxa-6,10-diazacyclopentadec-10-yl]ethanone
CID 155998037

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-[oxolan-2-ylmethyl(propyl)amino]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-[oxolan-2-ylmethyl(propyl)amino]ethanone (CID 155997464) is 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.
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-[oxolan-2-ylmethyl(propyl)amino]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-[oxolan-2-ylmethyl(propyl)amino]ethanone is CCCN(CC(=O)N1CCCCOC[C@@H](O)[C@@H](O)[C@H](OC)CN(C(C)=O)C[C@H]1CC(C)C)CC1CCCO1.
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-[oxolan-2-ylmethyl(propyl)amino]ethanone?
The InChIKey is MZSRZTFPWGSDCD-BIGZWIPNSA-N. The full InChI is InChI=1S/C28H53N3O7/c1-6-11-29(17-24-10-9-14-38-24)19-27(34)31-12-7-8-13-37-20-25(33)28(35)26(36-5)18-30(22(4)32)16-23(31)15-21(2)3/h21,23-26,28,33,35H,6-20H2,1-5H3/t23-,24?,25-,26-,28-/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-[oxolan-2-ylmethyl(propyl)amino]ethanone?
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 has a molecular weight of 543.75 g/mol, XLogP of 1.52, 9 rotatable bonds, 2 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-[oxolan-2-ylmethyl(propyl)amino]ethanone is sourced from PubChem (CID 155997464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).