[(1S,2R,3R,4S,5R,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-8,16,18-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

C30H41NO7 — CID 134714908

About [(1S,2R,3R,4S,5R,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-8,16,18-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

[(1S,2R,3R,4S,5R,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-8,16,18-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (PubChem CID 134714908) has the molecular formula C30H41NO7 and a molecular weight of 527.66 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5R,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-8,16,18-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2R,3R,4S,5R,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-8,16,18-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
• PubChem CID: 134714908
• Molecular Formula: C30H41NO7
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.29
• IUPAC Name: [(1S,2R,3R,4S,5R,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-8,16,18-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
• SMILES: CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC(=O)c7ccccc7)[C@@H]5[C@](O)(C[C@@H]6OC)C(C(O)[C@H]23)[C@@H]14
• InChI: InChI=1S/C30H41NO7/c1-4-31-14-28(15-36-2)11-10-20(32)30-18-12-17-19(37-3)13-29(35,22(26(30)31)23(33)25(28)30)21(18)24(17)38-27(34)16-8-6-5-7-9-16/h5-9,17-26,32-33,35H,4,10-15H2,1-3H3/t17-,18-,19+,20+,21-,22?,23?,24+,25-,26-,28+,29-,30+/m1/s1
• InChIKey: DQTNVONSIQDYGN-NBFDZHGLSA-N
• XLogP: 1.71
• TPSA: 108.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S,5R,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-8,16,18-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?

The IUPAC name of [(1S,2R,3R,4S,5R,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-8,16,18-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (CID 134714908) is [(1S,2R,3R,4S,5R,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-8,16,18-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate.

What is the SMILES notation for [(1S,2R,3R,4S,5R,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-8,16,18-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?

The canonical SMILES for [(1S,2R,3R,4S,5R,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-8,16,18-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC(=O)c7ccccc7)[C@@H]5[C@](O)(C[C@@H]6OC)C(C(O)[C@H]23)[C@@H]14.

What is the InChIKey of [(1S,2R,3R,4S,5R,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-8,16,18-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?

The InChIKey is DQTNVONSIQDYGN-NBFDZHGLSA-N. The full InChI is InChI=1S/C30H41NO7/c1-4-31-14-28(15-36-2)11-10-20(32)30-18-12-17-19(37-3)13-29(35,22(26(30)31)23(33)25(28)30)21(18)24(17)38-27(34)16-8-6-5-7-9-16/h5-9,17-26,32-33,35H,4,10-15H2,1-3H3/t17-,18-,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,8R,10R,13S,16S,17R,18R)-11-ethyl-8,16,18-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?

[(1S,2R,3R,4S,5R,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-8,16,18-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate has a molecular weight of 527.66 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,4S,5R,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-8,16,18-trihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is sourced from PubChem (CID 134714908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).