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

C37H48N2O11 — CID 10794796

IUPAC[(1S,2R,3R,4S,5S,6S,8R,9S,13S,16S,17R,18S)-6-acetyloxy-11-ethyl-4,8,9-trihydroxy-16,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CC[C@H](OC)[C@]34C1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC(C)=O)[C@H]2C[C@@H]4[C@@H]1[C@H]2O
InChIInChI=1S/C37H48N2O11/c1-6-38-16-34(17-49-32(44)20-9-7-8-10-23(20)39-26(41)13-18(2)31(39)43)12-11-25(47-4)36-22-14-21-24(50-19(3)40)15-35(45,27(22)28(21)42)37(46,33(36)38)30(48-5)29(34)36/h7-10,18,21-22,24-25,27-30,33,42,45-46H,6,11-17H2,1-5H3/t18?,21-,22-,24+,25+,27-,28+,29-,30+,33?,34+,35-,36+,37-/m1/s1
InChIKeyFFEZGPKGGQWAER-DIPOHYQXSA-N
MW696.79 g/mol
LogP1.30
Rot. Bonds8

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

[(1S,2R,3R,4S,5S,6S,8R,9S,13S,16S,17R,18S)-6-acetyloxy-11-ethyl-4,8,9-trihydroxy-16,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 10794796) has the molecular formula C37H48N2O11 and a molecular weight of 696.79 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5S,6S,8R,9S,13S,16S,17R,18S)-6-acetyloxy-11-ethyl-4,8,9-trihydroxy-16,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[(1S,2R,3R,4S,5S,6S,8R,9S,13S,16S,17R,18S)-6-acetyloxy-11-ethyl-4,8,9-trihydroxy-16,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID10794796
Molecular FormulaC37H48N2O11
Molecular Weight696.79 g/mol
Exact Mass696.33
IUPAC Name[(1S,2R,3R,4S,5S,6S,8R,9S,13S,16S,17R,18S)-6-acetyloxy-11-ethyl-4,8,9-trihydroxy-16,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CC[C@H](OC)[C@]34C1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC(C)=O)[C@H]2C[C@@H]4[C@@H]1[C@H]2O
InChIInChI=1S/C37H48N2O11/c1-6-38-16-34(17-49-32(44)20-9-7-8-10-23(20)39-26(41)13-18(2)31(39)43)12-11-25(47-4)36-22-14-21-24(50-19(3)40)15-35(45,27(22)28(21)42)37(46,33(36)38)30(48-5)29(34)36/h7-10,18,21-22,24-25,27-30,33,42,45-46H,6,11-17H2,1-5H3/t18?,21-,22-,24+,25+,27-,28+,29-,30+,33?,34+,35-,36+,37-/m1/s1
InChIKeyFFEZGPKGGQWAER-DIPOHYQXSA-N
XLogP1.30
TPSA172.37 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.79
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S,5S,6S,8R,9S,13S,16S,17R,18S)-6-acetyloxy-11-ethyl-4,8,9-trihydroxy-16,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [(1S,2R,3R,4S,5S,6S,8R,9S,13S,16S,17R,18S)-6-acetyloxy-11-ethyl-4,8,9-trihydroxy-16,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate (CID 10794796) is [(1S,2R,3R,4S,5S,6S,8R,9S,13S,16S,17R,18S)-6-acetyloxy-11-ethyl-4,8,9-trihydroxy-16,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [(1S,2R,3R,4S,5S,6S,8R,9S,13S,16S,17R,18S)-6-acetyloxy-11-ethyl-4,8,9-trihydroxy-16,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [(1S,2R,3R,4S,5S,6S,8R,9S,13S,16S,17R,18S)-6-acetyloxy-11-ethyl-4,8,9-trihydroxy-16,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)CC(C)C3=O)CC[C@H](OC)[C@]34C1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC(C)=O)[C@H]2C[C@@H]4[C@@H]1[C@H]2O.
What is the InChIKey of [(1S,2R,3R,4S,5S,6S,8R,9S,13S,16S,17R,18S)-6-acetyloxy-11-ethyl-4,8,9-trihydroxy-16,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is FFEZGPKGGQWAER-DIPOHYQXSA-N. The full InChI is InChI=1S/C37H48N2O11/c1-6-38-16-34(17-49-32(44)20-9-7-8-10-23(20)39-26(41)13-18(2)31(39)43)12-11-25(47-4)36-22-14-21-24(50-19(3)40)15-35(45,27(22)28(21)42)37(46,33(36)38)30(48-5)29(34)36/h7-10,18,21-22,24-25,27-30,33,42,45-46H,6,11-17H2,1-5H3/t18?,21-,22-,24+,25+,27-,28+,29-,30+,33?,34+,35-,36+,37-/m1/s1.
What are the key properties of [(1S,2R,3R,4S,5S,6S,8R,9S,13S,16S,17R,18S)-6-acetyloxy-11-ethyl-4,8,9-trihydroxy-16,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate?
[(1S,2R,3R,4S,5S,6S,8R,9S,13S,16S,17R,18S)-6-acetyloxy-11-ethyl-4,8,9-trihydroxy-16,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 696.79 g/mol, XLogP of 1.30, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4S,5S,6S,8R,9S,13S,16S,17R,18S)-6-acetyloxy-11-ethyl-4,8,9-trihydroxy-16,18-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 10794796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).