[(1S,2R,3R,4R,5S,6R,8S,9S,10S,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate

C36H48N2O10 — CID 162991517

IUPAC[(1S,2R,3R,4R,5S,6R,8S,9S,10S,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCCN1C[C@@]2(COC(=O)c3ccccc3N3C(=O)CCC3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)[C@@H]5[C@@](O)(C[C@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14
InChIInChI=1S/C36H48N2O10/c1-6-37-17-33(18-48-31(41)19-9-7-8-10-22(19)38-25(39)11-12-26(38)40)14-13-24(45-3)35-21-15-20-23(44-2)16-34(42,27(21)28(20)46-4)36(43,32(35)37)30(47-5)29(33)35/h7-10,20-21,23-24,27-30,32,42-43H,6,11-18H2,1-5H3/t20-,21+,23+,24-,27+,28+,29+,30-,32-,33+,34-,35-,36+/m0/s1
InChIKeyKFXVNXQXPRPLQA-DTSWEMOCSA-N
MW668.78 g/mol
LogP1.79
Rot. Bonds9

About [(1S,2R,3R,4R,5S,6R,8S,9S,10S,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate

[(1S,2R,3R,4R,5S,6R,8S,9S,10S,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 162991517) has the molecular formula C36H48N2O10 and a molecular weight of 668.78 g/mol. Its IUPAC name is [(1S,2R,3R,4R,5S,6R,8S,9S,10S,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[(1S,2R,3R,4R,5S,6R,8S,9S,10S,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID162991517
Molecular FormulaC36H48N2O10
Molecular Weight668.78 g/mol
Exact Mass668.33
IUPAC Name[(1S,2R,3R,4R,5S,6R,8S,9S,10S,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCCN1C[C@@]2(COC(=O)c3ccccc3N3C(=O)CCC3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)[C@@H]5[C@@](O)(C[C@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14
InChIInChI=1S/C36H48N2O10/c1-6-37-17-33(18-48-31(41)19-9-7-8-10-22(19)38-25(39)11-12-26(38)40)14-13-24(45-3)35-21-15-20-23(44-2)16-34(42,27(21)28(20)46-4)36(43,32(35)37)30(47-5)29(33)35/h7-10,20-21,23-24,27-30,32,42-43H,6,11-18H2,1-5H3/t20-,21+,23+,24-,27+,28+,29+,30-,32-,33+,34-,35-,36+/m0/s1
InChIKeyKFXVNXQXPRPLQA-DTSWEMOCSA-N
XLogP1.79
TPSA144.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.78
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [(1S,2R,3R,4R,5S,6R,8S,9S,10S,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,5S,6R,8S,9S,10S,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [(1S,2R,3R,4R,5S,6R,8S,9S,10S,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 162991517) is [(1S,2R,3R,4R,5S,6R,8S,9S,10S,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [(1S,2R,3R,4R,5S,6R,8S,9S,10S,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [(1S,2R,3R,4R,5S,6R,8S,9S,10S,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate is CCN1C[C@@]2(COC(=O)c3ccccc3N3C(=O)CCC3=O)CC[C@H](OC)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)[C@@H]5[C@@](O)(C[C@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14.
What is the InChIKey of [(1S,2R,3R,4R,5S,6R,8S,9S,10S,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is KFXVNXQXPRPLQA-DTSWEMOCSA-N. The full InChI is InChI=1S/C36H48N2O10/c1-6-37-17-33(18-48-31(41)19-9-7-8-10-22(19)38-25(39)11-12-26(38)40)14-13-24(45-3)35-21-15-20-23(44-2)16-34(42,27(21)28(20)46-4)36(43,32(35)37)30(47-5)29(33)35/h7-10,20-21,23-24,27-30,32,42-43H,6,11-18H2,1-5H3/t20-,21+,23+,24-,27+,28+,29+,30-,32-,33+,34-,35-,36+/m0/s1.
What are the key properties of [(1S,2R,3R,4R,5S,6R,8S,9S,10S,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate?
[(1S,2R,3R,4R,5S,6R,8S,9S,10S,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 668.78 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R,5S,6R,8S,9S,10S,13R,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 162991517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).