[(1S,2R,3R,4R,5S,6S,8R,13S,16S,17R,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

C33H45NO9 — CID 118701199

IUPAC[(1S,2R,3R,4R,5S,6S,8R,13S,16S,17R,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
SMILESCOC[C@@]12CC[C@H](OC)[C@]34C(C(C(OC)[C@H]13)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]3(O)C[C@@H]4[C@@H]1[C@H]3OC(=O)c1ccccc1)N(C)C2
InChIInChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3/t20-,21+,22+,23-,24?,25?,26-,27?,28-,30+,31+,32-,33+/m1/s1
InChIKeyREVYTWNGZDPRKE-HWHMSVPASA-N
MW599.72 g/mol
LogP2.32
Rot. Bonds8

About [(1S,2R,3R,4R,5S,6S,8R,13S,16S,17R,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

[(1S,2R,3R,4R,5S,6S,8R,13S,16S,17R,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (PubChem CID 118701199) has the molecular formula C33H45NO9 and a molecular weight of 599.72 g/mol. Its IUPAC name is [(1S,2R,3R,4R,5S,6S,8R,13S,16S,17R,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,3R,4R,5S,6S,8R,13S,16S,17R,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
PubChem CID118701199
Molecular FormulaC33H45NO9
Molecular Weight599.72 g/mol
Exact Mass599.31
IUPAC Name[(1S,2R,3R,4R,5S,6S,8R,13S,16S,17R,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
SMILESCOC[C@@]12CC[C@H](OC)[C@]34C(C(C(OC)[C@H]13)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]3(O)C[C@@H]4[C@@H]1[C@H]3OC(=O)c1ccccc1)N(C)C2
InChIInChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3/t20-,21+,22+,23-,24?,25?,26-,27?,28-,30+,31+,32-,33+/m1/s1
InChIKeyREVYTWNGZDPRKE-HWHMSVPASA-N
XLogP2.32
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.72
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(1S,2R,3R,4R,5S,6S,8R,13S,16S,17R,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,5S,6S,8R,13S,16S,17R,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?
The IUPAC name of [(1S,2R,3R,4R,5S,6S,8R,13S,16S,17R,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (CID 118701199) is [(1S,2R,3R,4R,5S,6S,8R,13S,16S,17R,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-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,4R,5S,6S,8R,13S,16S,17R,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?
The canonical SMILES for [(1S,2R,3R,4R,5S,6S,8R,13S,16S,17R,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is COC[C@@]12CC[C@H](OC)[C@]34C(C(C(OC)[C@H]13)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]3(O)C[C@@H]4[C@@H]1[C@H]3OC(=O)c1ccccc1)N(C)C2.
What is the InChIKey of [(1S,2R,3R,4R,5S,6S,8R,13S,16S,17R,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?
The InChIKey is REVYTWNGZDPRKE-HWHMSVPASA-N. The full InChI is InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3/t20-,21+,22+,23-,24?,25?,26-,27?,28-,30+,31+,32-,33+/m1/s1.
What are the key properties of [(1S,2R,3R,4R,5S,6S,8R,13S,16S,17R,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?
[(1S,2R,3R,4R,5S,6S,8R,13S,16S,17R,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate has a molecular weight of 599.72 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R,5S,6S,8R,13S,16S,17R,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is sourced from PubChem (CID 118701199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).