[(1S,12S,14R)-14-hydroxy-9-methoxy-15-methyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C31H40N2O7 — CID 71056079

IUPAC[(1S,12S,14R)-14-hydroxy-9-methoxy-15-methyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](O)C(C)[C@@]31CCN(COC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C31H40N2O7/c1-19-23(34)16-25-31(19)13-14-33(17-21-11-12-24(37-5)27(39-25)26(21)31)18-38-28(35)22(15-20-9-7-6-8-10-20)32-29(36)40-30(2,3)4/h6-12,19,22-23,25,34H,13-18H2,1-5H3,(H,32,36)/t19?,22?,23-,25+,31-/m1/s1
InChIKeyUIEBFWCKNQMHCG-JBCBZUNKSA-N
MW552.67 g/mol
LogP3.94
Rot. Bonds7

About [(1S,12S,14R)-14-hydroxy-9-methoxy-15-methyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

[(1S,12S,14R)-14-hydroxy-9-methoxy-15-methyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 71056079) has the molecular formula C31H40N2O7 and a molecular weight of 552.67 g/mol. Its IUPAC name is [(1S,12S,14R)-14-hydroxy-9-methoxy-15-methyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[(1S,12S,14R)-14-hydroxy-9-methoxy-15-methyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID71056079
Molecular FormulaC31H40N2O7
Molecular Weight552.67 g/mol
Exact Mass552.28
IUPAC Name[(1S,12S,14R)-14-hydroxy-9-methoxy-15-methyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](O)C(C)[C@@]31CCN(COC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C31H40N2O7/c1-19-23(34)16-25-31(19)13-14-33(17-21-11-12-24(37-5)27(39-25)26(21)31)18-38-28(35)22(15-20-9-7-6-8-10-20)32-29(36)40-30(2,3)4/h6-12,19,22-23,25,34H,13-18H2,1-5H3,(H,32,36)/t19?,22?,23-,25+,31-/m1/s1
InChIKeyUIEBFWCKNQMHCG-JBCBZUNKSA-N
XLogP3.94
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S,12S,14R)-14-hydroxy-9-methoxy-15-methyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate 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

[(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
[2-[(5aS,7R,9aS)-7-hydroxy-4-methoxy-6,7-dihydro-5aH-dibenzofuran-9a-yl]ethyl-ethylamino]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71056081
[(1S,14R)-9-methoxy-4,15-dimethyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-14-yl] benzoate
CID 70961960
methyl (2S)-3-(4-benzylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146163358
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
tert-butyl N-[6-[(14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carbonyl)amino]hexyl]carbamate
CID 71210932
methyl (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 102517152
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
2-[[(14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]methyl]-3,3-dimethylbutanoic acid
CID 69415824
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 3754400
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323

Frequently Asked Questions

What is the IUPAC name of [(1S,12S,14R)-14-hydroxy-9-methoxy-15-methyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of [(1S,12S,14R)-14-hydroxy-9-methoxy-15-methyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 71056079) is [(1S,12S,14R)-14-hydroxy-9-methoxy-15-methyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for [(1S,12S,14R)-14-hydroxy-9-methoxy-15-methyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for [(1S,12S,14R)-14-hydroxy-9-methoxy-15-methyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is COc1ccc2c3c1O[C@H]1C[C@@H](O)C(C)[C@@]31CCN(COC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C2.
What is the InChIKey of [(1S,12S,14R)-14-hydroxy-9-methoxy-15-methyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is UIEBFWCKNQMHCG-JBCBZUNKSA-N. The full InChI is InChI=1S/C31H40N2O7/c1-19-23(34)16-25-31(19)13-14-33(17-21-11-12-24(37-5)27(39-25)26(21)31)18-38-28(35)22(15-20-9-7-6-8-10-20)32-29(36)40-30(2,3)4/h6-12,19,22-23,25,34H,13-18H2,1-5H3,(H,32,36)/t19?,22?,23-,25+,31-/m1/s1.
What are the key properties of [(1S,12S,14R)-14-hydroxy-9-methoxy-15-methyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
[(1S,12S,14R)-14-hydroxy-9-methoxy-15-methyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 552.67 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,12S,14R)-14-hydroxy-9-methoxy-15-methyl-11-oxa-4-azatetracyclo[8.5.1.01,12.06,16]hexadeca-6(16),7,9-trien-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 71056079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).