(18-acetyloxy-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) benzoate

C33H45NO7 — CID 163104944

IUPAC(18-acetyloxy-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) benzoate
SMILESCCN1CC2(C)CCC(OC)C34C5CC6C(OC)CC(OC)(C5C6OC(=O)c5ccccc5)C(C(OC(C)=O)C23)C14
InChIInChI=1S/C33H45NO7/c1-7-34-17-31(3)14-13-23(38-5)33-21-15-20-22(37-4)16-32(39-6,25(29(33)34)27(28(31)33)40-18(2)35)24(21)26(20)41-30(36)19-11-9-8-10-12-19/h8-12,20-29H,7,13-17H2,1-6H3
InChIKeyLSOJZRZHOZOMMR-UHFFFAOYSA-N
MW567.72 g/mol
LogP3.97
Rot. Bonds7

About (18-acetyloxy-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) benzoate

(18-acetyloxy-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) benzoate (PubChem CID 163104944) has the molecular formula C33H45NO7 and a molecular weight of 567.72 g/mol. Its IUPAC name is (18-acetyloxy-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) benzoate.

Molecular Properties

Compound Name(18-acetyloxy-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) benzoate
PubChem CID163104944
Molecular FormulaC33H45NO7
Molecular Weight567.72 g/mol
Exact Mass567.32
IUPAC Name(18-acetyloxy-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) benzoate
SMILESCCN1CC2(C)CCC(OC)C34C5CC6C(OC)CC(OC)(C5C6OC(=O)c5ccccc5)C(C(OC(C)=O)C23)C14
InChIInChI=1S/C33H45NO7/c1-7-34-17-31(3)14-13-23(38-5)33-21-15-20-22(37-4)16-32(39-6,25(29(33)34)27(28(31)33)40-18(2)35)24(21)26(20)41-30(36)19-11-9-8-10-12-19/h8-12,20-29H,7,13-17H2,1-6H3
InChIKeyLSOJZRZHOZOMMR-UHFFFAOYSA-N
XLogP3.97
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.72
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (18-acetyloxy-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6S,8R,10R,13R,16S,17R,18R)-11-ethyl-4-hydroxy-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate
CID 90662012
[(1S,2R,3R,4S,5R,6R,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-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 162963048
[(1S,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-4-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] (Z)-3-phenylprop-2-enoate
CID 162872159
[(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
[(1S,2R,3R,4S,5R,6S,8S,9S,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate;perchloric acid
CID 52993961
4-O-[(1S,2R,3R,4S,5R,6S,8R,12R,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 57390586
[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-4-acetyloxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] (E)-3-phenylprop-2-enoate
CID 101428706
[(1S,2R,3R,4S,5R,6S,8R,9R,10S,13S,16S,17R,18R)-4,8-diacetyloxy-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] acetate
CID 98105587
[(1S,2S,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-4,8-diacetyloxy-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] acetate
CID 124872965
(11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) 3-phenylprop-2-enoate
CID 162930919
[(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
[(2R,3R,4S,5S,6S,8R,12S,13S,16R,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] acetate
CID 171360539

Frequently Asked Questions

What is the IUPAC name of (18-acetyloxy-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) benzoate?
The IUPAC name of (18-acetyloxy-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) benzoate (CID 163104944) is (18-acetyloxy-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) benzoate.
What is the SMILES notation for (18-acetyloxy-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) benzoate?
The canonical SMILES for (18-acetyloxy-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) benzoate is CCN1CC2(C)CCC(OC)C34C5CC6C(OC)CC(OC)(C5C6OC(=O)c5ccccc5)C(C(OC(C)=O)C23)C14.
What is the InChIKey of (18-acetyloxy-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) benzoate?
The InChIKey is LSOJZRZHOZOMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45NO7/c1-7-34-17-31(3)14-13-23(38-5)33-21-15-20-22(37-4)16-32(39-6,25(29(33)34)27(28(31)33)40-18(2)35)24(21)26(20)41-30(36)19-11-9-8-10-12-19/h8-12,20-29H,7,13-17H2,1-6H3.
What are the key properties of (18-acetyloxy-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) benzoate?
(18-acetyloxy-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) benzoate has a molecular weight of 567.72 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (18-acetyloxy-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) benzoate is sourced from PubChem (CID 163104944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).