[(1R,10S,14S,15R)-16-(cyclopropylmethyl)-14-hydroxy-6-methoxy-3,15-dimethyl-8-oxa-16-azatetracyclo[8.8.0.01,14.02,7]octadeca-2,4,6,11-tetraen-11-yl] (2S)-2-[5-(1-hydroxypropan-2-yloxy)pentanoylamino]propanoate

C34H50N2O8 — CID 138705424

IUPAC[(1R,10S,14S,15R)-16-(cyclopropylmethyl)-14-hydroxy-6-methoxy-3,15-dimethyl-8-oxa-16-azatetracyclo[8.8.0.01,14.02,7]octadeca-2,4,6,11-tetraen-11-yl] (2S)-2-[5-(1-hydroxypropan-2-yloxy)pentanoylamino]propanoate
SMILESCOc1ccc(C)c2c1OC[C@H]1C(OC(=O)[C@H](C)NC(=O)CCCCOC(C)CO)=CC[C@@]3(O)[C@@H](C)N(CC4CC4)CC[C@]213
InChIInChI=1S/C34H50N2O8/c1-21-9-12-28(41-5)31-30(21)33-15-16-36(18-25-10-11-25)24(4)34(33,40)14-13-27(26(33)20-43-31)44-32(39)23(3)35-29(38)8-6-7-17-42-22(2)19-37/h9,12-13,22-26,37,40H,6-8,10-11,14-20H2,1-5H3,(H,35,38)/t22?,23-,24+,26-,33+,34+/m0/s1
InChIKeyOVKZZQNRIJUQCK-GUQDDVJRSA-N
MW614.78 g/mol
LogP3.39
Rot. Bonds13

About [(1R,10S,14S,15R)-16-(cyclopropylmethyl)-14-hydroxy-6-methoxy-3,15-dimethyl-8-oxa-16-azatetracyclo[8.8.0.01,14.02,7]octadeca-2,4,6,11-tetraen-11-yl] (2S)-2-[5-(1-hydroxypropan-2-yloxy)pentanoylamino]propanoate

[(1R,10S,14S,15R)-16-(cyclopropylmethyl)-14-hydroxy-6-methoxy-3,15-dimethyl-8-oxa-16-azatetracyclo[8.8.0.01,14.02,7]octadeca-2,4,6,11-tetraen-11-yl] (2S)-2-[5-(1-hydroxypropan-2-yloxy)pentanoylamino]propanoate (PubChem CID 138705424) has the molecular formula C34H50N2O8 and a molecular weight of 614.78 g/mol. Its IUPAC name is [(1R,10S,14S,15R)-16-(cyclopropylmethyl)-14-hydroxy-6-methoxy-3,15-dimethyl-8-oxa-16-azatetracyclo[8.8.0.01,14.02,7]octadeca-2,4,6,11-tetraen-11-yl] (2S)-2-[5-(1-hydroxypropan-2-yloxy)pentanoylamino]propanoate.

Molecular Properties

Compound Name[(1R,10S,14S,15R)-16-(cyclopropylmethyl)-14-hydroxy-6-methoxy-3,15-dimethyl-8-oxa-16-azatetracyclo[8.8.0.01,14.02,7]octadeca-2,4,6,11-tetraen-11-yl] (2S)-2-[5-(1-hydroxypropan-2-yloxy)pentanoylamino]propanoate
PubChem CID138705424
Molecular FormulaC34H50N2O8
Molecular Weight614.78 g/mol
Exact Mass614.36
IUPAC Name[(1R,10S,14S,15R)-16-(cyclopropylmethyl)-14-hydroxy-6-methoxy-3,15-dimethyl-8-oxa-16-azatetracyclo[8.8.0.01,14.02,7]octadeca-2,4,6,11-tetraen-11-yl] (2S)-2-[5-(1-hydroxypropan-2-yloxy)pentanoylamino]propanoate
SMILESCOc1ccc(C)c2c1OC[C@H]1C(OC(=O)[C@H](C)NC(=O)CCCCOC(C)CO)=CC[C@@]3(O)[C@@H](C)N(CC4CC4)CC[C@]213
InChIInChI=1S/C34H50N2O8/c1-21-9-12-28(41-5)31-30(21)33-15-16-36(18-25-10-11-25)24(4)34(33,40)14-13-27(26(33)20-43-31)44-32(39)23(3)35-29(38)8-6-7-17-42-22(2)19-37/h9,12-13,22-26,37,40H,6-8,10-11,14-20H2,1-5H3,(H,35,38)/t22?,23-,24+,26-,33+,34+/m0/s1
InChIKeyOVKZZQNRIJUQCK-GUQDDVJRSA-N
XLogP3.39
TPSA126.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.78
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(1R,10S,14S,15R)-16-(cyclopropylmethyl)-14-hydroxy-6-methoxy-3,15-dimethyl-8-oxa-16-azatetracyclo[8.8.0.01,14.02,7]octadeca-2,4,6,11-tetraen-11-yl] (2S)-2-[5-(1-hydroxypropan-2-yloxy)pentanoylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,10S,14S,15R)-16-(cyclopropylmethyl)-14-hydroxy-6-methoxy-3,15-dimethyl-8-oxa-16-azatetracyclo[8.8.0.01,14.02,7]octadeca-2,4,6,11-tetraen-11-yl] (2S)-2-[5-(1-hydroxypropan-2-yloxy)pentanoylamino]propanoate?
The IUPAC name of [(1R,10S,14S,15R)-16-(cyclopropylmethyl)-14-hydroxy-6-methoxy-3,15-dimethyl-8-oxa-16-azatetracyclo[8.8.0.01,14.02,7]octadeca-2,4,6,11-tetraen-11-yl] (2S)-2-[5-(1-hydroxypropan-2-yloxy)pentanoylamino]propanoate (CID 138705424) is [(1R,10S,14S,15R)-16-(cyclopropylmethyl)-14-hydroxy-6-methoxy-3,15-dimethyl-8-oxa-16-azatetracyclo[8.8.0.01,14.02,7]octadeca-2,4,6,11-tetraen-11-yl] (2S)-2-[5-(1-hydroxypropan-2-yloxy)pentanoylamino]propanoate.
What is the SMILES notation for [(1R,10S,14S,15R)-16-(cyclopropylmethyl)-14-hydroxy-6-methoxy-3,15-dimethyl-8-oxa-16-azatetracyclo[8.8.0.01,14.02,7]octadeca-2,4,6,11-tetraen-11-yl] (2S)-2-[5-(1-hydroxypropan-2-yloxy)pentanoylamino]propanoate?
The canonical SMILES for [(1R,10S,14S,15R)-16-(cyclopropylmethyl)-14-hydroxy-6-methoxy-3,15-dimethyl-8-oxa-16-azatetracyclo[8.8.0.01,14.02,7]octadeca-2,4,6,11-tetraen-11-yl] (2S)-2-[5-(1-hydroxypropan-2-yloxy)pentanoylamino]propanoate is COc1ccc(C)c2c1OC[C@H]1C(OC(=O)[C@H](C)NC(=O)CCCCOC(C)CO)=CC[C@@]3(O)[C@@H](C)N(CC4CC4)CC[C@]213.
What is the InChIKey of [(1R,10S,14S,15R)-16-(cyclopropylmethyl)-14-hydroxy-6-methoxy-3,15-dimethyl-8-oxa-16-azatetracyclo[8.8.0.01,14.02,7]octadeca-2,4,6,11-tetraen-11-yl] (2S)-2-[5-(1-hydroxypropan-2-yloxy)pentanoylamino]propanoate?
The InChIKey is OVKZZQNRIJUQCK-GUQDDVJRSA-N. The full InChI is InChI=1S/C34H50N2O8/c1-21-9-12-28(41-5)31-30(21)33-15-16-36(18-25-10-11-25)24(4)34(33,40)14-13-27(26(33)20-43-31)44-32(39)23(3)35-29(38)8-6-7-17-42-22(2)19-37/h9,12-13,22-26,37,40H,6-8,10-11,14-20H2,1-5H3,(H,35,38)/t22?,23-,24+,26-,33+,34+/m0/s1.
What are the key properties of [(1R,10S,14S,15R)-16-(cyclopropylmethyl)-14-hydroxy-6-methoxy-3,15-dimethyl-8-oxa-16-azatetracyclo[8.8.0.01,14.02,7]octadeca-2,4,6,11-tetraen-11-yl] (2S)-2-[5-(1-hydroxypropan-2-yloxy)pentanoylamino]propanoate?
[(1R,10S,14S,15R)-16-(cyclopropylmethyl)-14-hydroxy-6-methoxy-3,15-dimethyl-8-oxa-16-azatetracyclo[8.8.0.01,14.02,7]octadeca-2,4,6,11-tetraen-11-yl] (2S)-2-[5-(1-hydroxypropan-2-yloxy)pentanoylamino]propanoate has a molecular weight of 614.78 g/mol, XLogP of 3.39, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,10S,14S,15R)-16-(cyclopropylmethyl)-14-hydroxy-6-methoxy-3,15-dimethyl-8-oxa-16-azatetracyclo[8.8.0.01,14.02,7]octadeca-2,4,6,11-tetraen-11-yl] (2S)-2-[5-(1-hydroxypropan-2-yloxy)pentanoylamino]propanoate is sourced from PubChem (CID 138705424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).