[(1S,12S,14S)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate

C27H40N2O6S — CID 70948475

IUPAC[(1S,12S,14S)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
SMILESCOc1ccc2c3c1O[C@H]1C[C@H](OC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)C(C)[C@@]31CCN(C)C2
InChIInChI=1S/C27H40N2O6S/c1-16-20(33-24(30)18(10-13-36-7)28-25(31)35-26(2,3)4)14-21-27(16)11-12-29(5)15-17-8-9-19(32-6)23(34-21)22(17)27/h8-9,16,18,20-21H,10-15H2,1-7H3,(H,28,31)/t16?,18-,20-,21-,27+/m0/s1
InChIKeyQDXBTEFCXWIKIX-GZGNZSMPSA-N
MW520.69 g/mol
LogP4.13
Rot. Bonds7

About [(1S,12S,14S)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate

[(1S,12S,14S)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate (PubChem CID 70948475) has the molecular formula C27H40N2O6S and a molecular weight of 520.69 g/mol. Its IUPAC name is [(1S,12S,14S)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[(1S,12S,14S)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
PubChem CID70948475
Molecular FormulaC27H40N2O6S
Molecular Weight520.69 g/mol
Exact Mass520.26
IUPAC Name[(1S,12S,14S)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
SMILESCOc1ccc2c3c1O[C@H]1C[C@H](OC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)C(C)[C@@]31CCN(C)C2
InChIInChI=1S/C27H40N2O6S/c1-16-20(33-24(30)18(10-13-36-7)28-25(31)35-26(2,3)4)14-21-27(16)11-12-29(5)15-17-8-9-19(32-6)23(34-21)22(17)27/h8-9,16,18,20-21H,10-15H2,1-7H3,(H,28,31)/t16?,18-,20-,21-,27+/m0/s1
InChIKeyQDXBTEFCXWIKIX-GZGNZSMPSA-N
XLogP4.13
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.69
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1S,12S,14S)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,12S,14S)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of [(1S,12S,14S)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate (CID 70948475) is [(1S,12S,14S)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for [(1S,12S,14S)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for [(1S,12S,14S)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate is COc1ccc2c3c1O[C@H]1C[C@H](OC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)C(C)[C@@]31CCN(C)C2.
What is the InChIKey of [(1S,12S,14S)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate?
The InChIKey is QDXBTEFCXWIKIX-GZGNZSMPSA-N. The full InChI is InChI=1S/C27H40N2O6S/c1-16-20(33-24(30)18(10-13-36-7)28-25(31)35-26(2,3)4)14-21-27(16)11-12-29(5)15-17-8-9-19(32-6)23(34-21)22(17)27/h8-9,16,18,20-21H,10-15H2,1-7H3,(H,28,31)/t16?,18-,20-,21-,27+/m0/s1.
What are the key properties of [(1S,12S,14S)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate?
[(1S,12S,14S)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate has a molecular weight of 520.69 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,12S,14S)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 70948475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).