benzyl (1R,9S,13S)-13-hydroxy-4,11-dimethoxy-12-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,10-tetraene-16-carboxylate

C32H31NO7 — CID 10875236

IUPACbenzyl (1R,9S,13S)-13-hydroxy-4,11-dimethoxy-12-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,10-tetraene-16-carboxylate
SMILESCOC1=C2[C@@H]3Cc4ccc(OC)c(OCc5ccccc5)c4[C@@]2(C[C@H](O)C1=O)CN3C(=O)OCc1ccccc1
InChIInChI=1S/C32H31NO7/c1-37-25-14-13-22-15-23-27-30(38-2)28(35)24(34)16-32(27,26(22)29(25)39-17-20-9-5-3-6-10-20)19-33(23)31(36)40-18-21-11-7-4-8-12-21/h3-14,23-24,34H,15-19H2,1-2H3/t23-,24-,32+/m0/s1
InChIKeyKBYNSEGJIBUGSF-TXAHVWHTSA-N
MW541.60 g/mol
LogP4.32
Rot. Bonds7

About benzyl (1R,9S,13S)-13-hydroxy-4,11-dimethoxy-12-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,10-tetraene-16-carboxylate

benzyl (1R,9S,13S)-13-hydroxy-4,11-dimethoxy-12-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,10-tetraene-16-carboxylate (PubChem CID 10875236) has the molecular formula C32H31NO7 and a molecular weight of 541.60 g/mol. Its IUPAC name is benzyl (1R,9S,13S)-13-hydroxy-4,11-dimethoxy-12-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,10-tetraene-16-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,9S,13S)-13-hydroxy-4,11-dimethoxy-12-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,10-tetraene-16-carboxylate
PubChem CID10875236
Molecular FormulaC32H31NO7
Molecular Weight541.60 g/mol
Exact Mass541.21
IUPAC Namebenzyl (1R,9S,13S)-13-hydroxy-4,11-dimethoxy-12-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,10-tetraene-16-carboxylate
SMILESCOC1=C2[C@@H]3Cc4ccc(OC)c(OCc5ccccc5)c4[C@@]2(C[C@H](O)C1=O)CN3C(=O)OCc1ccccc1
InChIInChI=1S/C32H31NO7/c1-37-25-14-13-22-15-23-27-30(38-2)28(35)24(34)16-32(27,26(22)29(25)39-17-20-9-5-3-6-10-20)19-33(23)31(36)40-18-21-11-7-4-8-12-21/h3-14,23-24,34H,15-19H2,1-2H3/t23-,24-,32+/m0/s1
InChIKeyKBYNSEGJIBUGSF-TXAHVWHTSA-N
XLogP4.32
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl (1R,9S,13S)-13-hydroxy-4,11-dimethoxy-12-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,10-tetraene-16-carboxylate with MolForge

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Related Compounds

benzyl (1S,9S,10S)-4,12-dimethoxy-13-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,11-tetraene-16-carboxylate
CID 10896679
benzyl 3-hydroxy-3-(4-methoxynaphthalen-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957377
benzyl 2-(methoxymethyl)-4,4-diphenylpyrrolidine-1-carboxylate
CID 46945317
(1R,9S,10S,13S)-4,12-dimethoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-ol
CID 139082035
1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036
1-O-benzyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 95180475
2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 22402458
(1S,9S,10R)-10-hydroxy-4,12-dimethoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 46178548
benzyl (2aS,8bR)-1-(5-methoxyquinolin-8-yl)-2-oxo-4,8b-dihydro-2aH-azeto[3,2-c]isoquinoline-3-carboxylate
CID 146163594
benzyl 7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11270028
2-O-benzyl 3-O-methyl (3S)-6,10-dioxa-2-azaspiro[4.5]decane-2,3-dicarboxylate
CID 58313061
(1S,9R,10R)-4-methoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 24840160

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,9S,13S)-13-hydroxy-4,11-dimethoxy-12-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,10-tetraene-16-carboxylate?
The IUPAC name of benzyl (1R,9S,13S)-13-hydroxy-4,11-dimethoxy-12-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,10-tetraene-16-carboxylate (CID 10875236) is benzyl (1R,9S,13S)-13-hydroxy-4,11-dimethoxy-12-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,10-tetraene-16-carboxylate.
What is the SMILES notation for benzyl (1R,9S,13S)-13-hydroxy-4,11-dimethoxy-12-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,10-tetraene-16-carboxylate?
The canonical SMILES for benzyl (1R,9S,13S)-13-hydroxy-4,11-dimethoxy-12-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,10-tetraene-16-carboxylate is COC1=C2[C@@H]3Cc4ccc(OC)c(OCc5ccccc5)c4[C@@]2(C[C@H](O)C1=O)CN3C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1R,9S,13S)-13-hydroxy-4,11-dimethoxy-12-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,10-tetraene-16-carboxylate?
The InChIKey is KBYNSEGJIBUGSF-TXAHVWHTSA-N. The full InChI is InChI=1S/C32H31NO7/c1-37-25-14-13-22-15-23-27-30(38-2)28(35)24(34)16-32(27,26(22)29(25)39-17-20-9-5-3-6-10-20)19-33(23)31(36)40-18-21-11-7-4-8-12-21/h3-14,23-24,34H,15-19H2,1-2H3/t23-,24-,32+/m0/s1.
What are the key properties of benzyl (1R,9S,13S)-13-hydroxy-4,11-dimethoxy-12-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,10-tetraene-16-carboxylate?
benzyl (1R,9S,13S)-13-hydroxy-4,11-dimethoxy-12-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,10-tetraene-16-carboxylate has a molecular weight of 541.60 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,9S,13S)-13-hydroxy-4,11-dimethoxy-12-oxo-3-phenylmethoxy-16-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2(7),3,5,10-tetraene-16-carboxylate is sourced from PubChem (CID 10875236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).