[(2R,4S,5R,6S,8R,13R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

C33H47NO10 — CID 171669631

IUPAC[(2R,4S,5R,6S,8R,13R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
SMILESCCN1C[C@]2(COC)C(O)CC(OC)C34C1C(C(OC)[C@@H]32)[C@@]1(O)C[C@H](OC)[C@]2(O)C[C@@H]4C1C2OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C33H47NO10/c1-7-34-15-30(16-39-2)20(35)12-21(41-4)33-19-13-31(37)22(42-5)14-32(38,24(27(33)34)25(43-6)26(30)33)23(19)28(31)44-29(36)17-8-10-18(40-3)11-9-17/h8-11,19-28,35,37-38H,7,12-16H2,1-6H3/t19-,20?,21?,22+,23?,24?,25?,26-,27?,28?,30+,31-,32-,33?/m1/s1
InChIKeyDHVYLCVNTWPXSI-PZQVQFBSSA-N
MW617.74 g/mol
LogP1.12
Rot. Bonds9

About [(2R,4S,5R,6S,8R,13R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

[(2R,4S,5R,6S,8R,13R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate (PubChem CID 171669631) has the molecular formula C33H47NO10 and a molecular weight of 617.74 g/mol. Its IUPAC name is [(2R,4S,5R,6S,8R,13R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(2R,4S,5R,6S,8R,13R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
PubChem CID171669631
Molecular FormulaC33H47NO10
Molecular Weight617.74 g/mol
Exact Mass617.32
IUPAC Name[(2R,4S,5R,6S,8R,13R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
SMILESCCN1C[C@]2(COC)C(O)CC(OC)C34C1C(C(OC)[C@@H]32)[C@@]1(O)C[C@H](OC)[C@]2(O)C[C@@H]4C1C2OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C33H47NO10/c1-7-34-15-30(16-39-2)20(35)12-21(41-4)33-19-13-31(37)22(42-5)14-32(38,24(27(33)34)25(43-6)26(30)33)23(19)28(31)44-29(36)17-8-10-18(40-3)11-9-17/h8-11,19-28,35,37-38H,7,12-16H2,1-6H3/t19-,20?,21?,22+,23?,24?,25?,26-,27?,28?,30+,31-,32-,33?/m1/s1
InChIKeyDHVYLCVNTWPXSI-PZQVQFBSSA-N
XLogP1.12
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.74
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(2R,4S,5R,6S,8R,13R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R,6S,8R,13R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate?
The IUPAC name of [(2R,4S,5R,6S,8R,13R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate (CID 171669631) is [(2R,4S,5R,6S,8R,13R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate.
What is the SMILES notation for [(2R,4S,5R,6S,8R,13R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate?
The canonical SMILES for [(2R,4S,5R,6S,8R,13R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate is CCN1C[C@]2(COC)C(O)CC(OC)C34C1C(C(OC)[C@@H]32)[C@@]1(O)C[C@H](OC)[C@]2(O)C[C@@H]4C1C2OC(=O)c1ccc(OC)cc1.
What is the InChIKey of [(2R,4S,5R,6S,8R,13R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate?
The InChIKey is DHVYLCVNTWPXSI-PZQVQFBSSA-N. The full InChI is InChI=1S/C33H47NO10/c1-7-34-15-30(16-39-2)20(35)12-21(41-4)33-19-13-31(37)22(42-5)14-32(38,24(27(33)34)25(43-6)26(30)33)23(19)28(31)44-29(36)17-8-10-18(40-3)11-9-17/h8-11,19-28,35,37-38H,7,12-16H2,1-6H3/t19-,20?,21?,22+,23?,24?,25?,26-,27?,28?,30+,31-,32-,33?/m1/s1.
What are the key properties of [(2R,4S,5R,6S,8R,13R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate?
[(2R,4S,5R,6S,8R,13R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate has a molecular weight of 617.74 g/mol, XLogP of 1.12, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R,6S,8R,13R,16S,17S,18R)-11-ethyl-5,8,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate is sourced from PubChem (CID 171669631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).