[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] benzoate

C30H41NO5 — CID 163189678

IUPAC[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] benzoate
SMILESCCN1C[C@@]2(C)CC[C@H](OC(=O)c3ccccc3)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)[C@@H]14
InChIInChI=1S/C30H41NO5/c1-5-31-16-28(2)12-11-23(36-27(32)17-9-7-6-8-10-17)30-19-13-18-21(34-3)15-29(33,24(19)25(18)35-4)20(26(30)31)14-22(28)30/h6-10,18-26,33H,5,11-16H2,1-4H3/t18-,19-,20+,21+,22-,23+,24-,25+,26-,28-,29+,30-/m1/s1
InChIKeyGNNQINKXWHFSIK-FQYKMUNDSA-N
MW495.66 g/mol
LogP3.77
Rot. Bonds5

About [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] benzoate

[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] benzoate (PubChem CID 163189678) has the molecular formula C30H41NO5 and a molecular weight of 495.66 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] benzoate
PubChem CID163189678
Molecular FormulaC30H41NO5
Molecular Weight495.66 g/mol
Exact Mass495.30
IUPAC Name[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] benzoate
SMILESCCN1C[C@@]2(C)CC[C@H](OC(=O)c3ccccc3)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)[C@@H]14
InChIInChI=1S/C30H41NO5/c1-5-31-16-28(2)12-11-23(36-27(32)17-9-7-6-8-10-17)30-19-13-18-21(34-3)15-29(33,24(19)25(18)35-4)20(26(30)31)14-22(28)30/h6-10,18-26,33H,5,11-16H2,1-4H3/t18-,19-,20+,21+,22-,23+,24-,25+,26-,28-,29+,30-/m1/s1
InChIKeyGNNQINKXWHFSIK-FQYKMUNDSA-N
XLogP3.77
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] benzoate?
The IUPAC name of [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] benzoate (CID 163189678) is [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] benzoate.
What is the SMILES notation for [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] benzoate?
The canonical SMILES for [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] benzoate is CCN1C[C@@]2(C)CC[C@H](OC(=O)c3ccccc3)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]23)[C@@H]14.
What is the InChIKey of [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] benzoate?
The InChIKey is GNNQINKXWHFSIK-FQYKMUNDSA-N. The full InChI is InChI=1S/C30H41NO5/c1-5-31-16-28(2)12-11-23(36-27(32)17-9-7-6-8-10-17)30-19-13-18-21(34-3)15-29(33,24(19)25(18)35-4)20(26(30)31)14-22(28)30/h6-10,18-26,33H,5,11-16H2,1-4H3/t18-,19-,20+,21+,22-,23+,24-,25+,26-,28-,29+,30-/m1/s1.
What are the key properties of [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] benzoate?
[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] benzoate has a molecular weight of 495.66 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-8-hydroxy-4,6-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] benzoate is sourced from PubChem (CID 163189678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).