[(1S,4R,5S,9S,10S,11R,15R,16R,20R)-5,9,16-trihydroxy-6,18,20-trimethoxy-15-(methoxymethyl)-10,13-dimethyl-13-azahexacyclo[9.7.2.12,5.01,12.03,10.015,19]henicosan-4-yl] benzoate

C34H49NO9 — CID 71750018

IUPAC[(1S,4R,5S,9S,10S,11R,15R,16R,20R)-5,9,16-trihydroxy-6,18,20-trimethoxy-15-(methoxymethyl)-10,13-dimethyl-13-azahexacyclo[9.7.2.12,5.01,12.03,10.015,19]henicosan-4-yl] benzoate
SMILESCOC[C@]12CN(C)C3[C@@H]4C(OC)C1[C@@]3(C(OC)C[C@H]2O)C1C[C@]2(O)C(OC)CC[C@H](O)[C@@]4(C)C1C2OC(=O)c1ccccc1
InChIInChI=1S/C34H49NO9/c1-31-20(36)12-13-22(41-4)33(39)15-19(24(31)29(33)44-30(38)18-10-8-7-9-11-18)34-23(42-5)14-21(37)32(17-40-3)16-35(2)28(34)25(31)26(43-6)27(32)34/h7-11,19-29,36-37,39H,12-17H2,1-6H3/t19?,20-,21+,22?,23?,24?,25-,26?,27?,28?,29?,31-,32-,33-,34-/m0/s1
InChIKeyCLNODDZVJJQWNZ-VFRXTSGDSA-N
MW615.76 g/mol
LogP1.74
Rot. Bonds7

About [(1S,4R,5S,9S,10S,11R,15R,16R,20R)-5,9,16-trihydroxy-6,18,20-trimethoxy-15-(methoxymethyl)-10,13-dimethyl-13-azahexacyclo[9.7.2.12,5.01,12.03,10.015,19]henicosan-4-yl] benzoate

[(1S,4R,5S,9S,10S,11R,15R,16R,20R)-5,9,16-trihydroxy-6,18,20-trimethoxy-15-(methoxymethyl)-10,13-dimethyl-13-azahexacyclo[9.7.2.12,5.01,12.03,10.015,19]henicosan-4-yl] benzoate (PubChem CID 71750018) has the molecular formula C34H49NO9 and a molecular weight of 615.76 g/mol. Its IUPAC name is [(1S,4R,5S,9S,10S,11R,15R,16R,20R)-5,9,16-trihydroxy-6,18,20-trimethoxy-15-(methoxymethyl)-10,13-dimethyl-13-azahexacyclo[9.7.2.12,5.01,12.03,10.015,19]henicosan-4-yl] benzoate.

Molecular Properties

Compound Name[(1S,4R,5S,9S,10S,11R,15R,16R,20R)-5,9,16-trihydroxy-6,18,20-trimethoxy-15-(methoxymethyl)-10,13-dimethyl-13-azahexacyclo[9.7.2.12,5.01,12.03,10.015,19]henicosan-4-yl] benzoate
PubChem CID71750018
Molecular FormulaC34H49NO9
Molecular Weight615.76 g/mol
Exact Mass615.34
IUPAC Name[(1S,4R,5S,9S,10S,11R,15R,16R,20R)-5,9,16-trihydroxy-6,18,20-trimethoxy-15-(methoxymethyl)-10,13-dimethyl-13-azahexacyclo[9.7.2.12,5.01,12.03,10.015,19]henicosan-4-yl] benzoate
SMILESCOC[C@]12CN(C)C3[C@@H]4C(OC)C1[C@@]3(C(OC)C[C@H]2O)C1C[C@]2(O)C(OC)CC[C@H](O)[C@@]4(C)C1C2OC(=O)c1ccccc1
InChIInChI=1S/C34H49NO9/c1-31-20(36)12-13-22(41-4)33(39)15-19(24(31)29(33)44-30(38)18-10-8-7-9-11-18)34-23(42-5)14-21(37)32(17-40-3)16-35(2)28(34)25(31)26(43-6)27(32)34/h7-11,19-29,36-37,39H,12-17H2,1-6H3/t19?,20-,21+,22?,23?,24?,25-,26?,27?,28?,29?,31-,32-,33-,34-/m0/s1
InChIKeyCLNODDZVJJQWNZ-VFRXTSGDSA-N
XLogP1.74
TPSA127.15 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.76
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1S,4R,5S,9S,10S,11R,15R,16R,20R)-5,9,16-trihydroxy-6,18,20-trimethoxy-15-(methoxymethyl)-10,13-dimethyl-13-azahexacyclo[9.7.2.12,5.01,12.03,10.015,19]henicosan-4-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5S,9S,10S,11R,15R,16R,20R)-5,9,16-trihydroxy-6,18,20-trimethoxy-15-(methoxymethyl)-10,13-dimethyl-13-azahexacyclo[9.7.2.12,5.01,12.03,10.015,19]henicosan-4-yl] benzoate?
The IUPAC name of [(1S,4R,5S,9S,10S,11R,15R,16R,20R)-5,9,16-trihydroxy-6,18,20-trimethoxy-15-(methoxymethyl)-10,13-dimethyl-13-azahexacyclo[9.7.2.12,5.01,12.03,10.015,19]henicosan-4-yl] benzoate (CID 71750018) is [(1S,4R,5S,9S,10S,11R,15R,16R,20R)-5,9,16-trihydroxy-6,18,20-trimethoxy-15-(methoxymethyl)-10,13-dimethyl-13-azahexacyclo[9.7.2.12,5.01,12.03,10.015,19]henicosan-4-yl] benzoate.
What is the SMILES notation for [(1S,4R,5S,9S,10S,11R,15R,16R,20R)-5,9,16-trihydroxy-6,18,20-trimethoxy-15-(methoxymethyl)-10,13-dimethyl-13-azahexacyclo[9.7.2.12,5.01,12.03,10.015,19]henicosan-4-yl] benzoate?
The canonical SMILES for [(1S,4R,5S,9S,10S,11R,15R,16R,20R)-5,9,16-trihydroxy-6,18,20-trimethoxy-15-(methoxymethyl)-10,13-dimethyl-13-azahexacyclo[9.7.2.12,5.01,12.03,10.015,19]henicosan-4-yl] benzoate is COC[C@]12CN(C)C3[C@@H]4C(OC)C1[C@@]3(C(OC)C[C@H]2O)C1C[C@]2(O)C(OC)CC[C@H](O)[C@@]4(C)C1C2OC(=O)c1ccccc1.
What is the InChIKey of [(1S,4R,5S,9S,10S,11R,15R,16R,20R)-5,9,16-trihydroxy-6,18,20-trimethoxy-15-(methoxymethyl)-10,13-dimethyl-13-azahexacyclo[9.7.2.12,5.01,12.03,10.015,19]henicosan-4-yl] benzoate?
The InChIKey is CLNODDZVJJQWNZ-VFRXTSGDSA-N. The full InChI is InChI=1S/C34H49NO9/c1-31-20(36)12-13-22(41-4)33(39)15-19(24(31)29(33)44-30(38)18-10-8-7-9-11-18)34-23(42-5)14-21(37)32(17-40-3)16-35(2)28(34)25(31)26(43-6)27(32)34/h7-11,19-29,36-37,39H,12-17H2,1-6H3/t19?,20-,21+,22?,23?,24?,25-,26?,27?,28?,29?,31-,32-,33-,34-/m0/s1.
What are the key properties of [(1S,4R,5S,9S,10S,11R,15R,16R,20R)-5,9,16-trihydroxy-6,18,20-trimethoxy-15-(methoxymethyl)-10,13-dimethyl-13-azahexacyclo[9.7.2.12,5.01,12.03,10.015,19]henicosan-4-yl] benzoate?
[(1S,4R,5S,9S,10S,11R,15R,16R,20R)-5,9,16-trihydroxy-6,18,20-trimethoxy-15-(methoxymethyl)-10,13-dimethyl-13-azahexacyclo[9.7.2.12,5.01,12.03,10.015,19]henicosan-4-yl] benzoate has a molecular weight of 615.76 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5S,9S,10S,11R,15R,16R,20R)-5,9,16-trihydroxy-6,18,20-trimethoxy-15-(methoxymethyl)-10,13-dimethyl-13-azahexacyclo[9.7.2.12,5.01,12.03,10.015,19]henicosan-4-yl] benzoate is sourced from PubChem (CID 71750018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).