(1S,8S,11S,12R,13S,16R,17E,20S,22S,23R,24S,26R)-11-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,13-dihydroxy-22,24-dimethoxy-12,16,18,20,26-pentamethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-3,9,15-trione

C40H65NO11 — CID 170269284

About (1S,8S,11S,12R,13S,16R,17E,20S,22S,23R,24S,26R)-11-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,13-dihydroxy-22,24-dimethoxy-12,16,18,20,26-pentamethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-3,9,15-trione

(1S,8S,11S,12R,13S,16R,17E,20S,22S,23R,24S,26R)-11-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,13-dihydroxy-22,24-dimethoxy-12,16,18,20,26-pentamethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-3,9,15-trione (PubChem CID 170269284) has the molecular formula C40H65NO11 and a molecular weight of 735.96 g/mol. Its IUPAC name is (1S,8S,11S,12R,13S,16R,17E,20S,22S,23R,24S,26R)-11-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,13-dihydroxy-22,24-dimethoxy-12,16,18,20,26-pentamethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-3,9,15-trione.

Molecular Properties

• Compound Name: (1S,8S,11S,12R,13S,16R,17E,20S,22S,23R,24S,26R)-11-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,13-dihydroxy-22,24-dimethoxy-12,16,18,20,26-pentamethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-3,9,15-trione
• PubChem CID: 170269284
• Molecular Formula: C40H65NO11
• Molecular Weight: 735.96 g/mol
• Exact Mass: 735.46
• IUPAC Name: (1S,8S,11S,12R,13S,16R,17E,20S,22S,23R,24S,26R)-11-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,13-dihydroxy-22,24-dimethoxy-12,16,18,20,26-pentamethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-3,9,15-trione
• SMILES: CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](C)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](O)C2)OC(=O)[C@@H]2CCCN2C(=O)C[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C
• InChI: InChI=1S/C40H65NO11/c1-22-14-23(2)16-34(49-7)38-35(50-8)18-26(5)40(48,52-38)21-36(46)41-13-9-10-29(41)39(47)51-37(27(6)32(44)20-31(43)24(3)15-22)25(4)17-28-11-12-30(42)33(45)19-28/h15,17,23-24,26-30,32-35,37-38,42,44-45,48H,9-14,16,18-21H2,1-8H3/b22-15+,25-17+/t23-,24+,26+,27+,28-,29-,30+,32-,33+,34-,35-,37+,38+,40-/m0/s1
• InChIKey: BVTLPQXFRPQSPT-OZJWOEGDSA-N
• XLogP: 3.86
• TPSA: 172.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.96
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,8S,11S,12R,13S,16R,17E,20S,22S,23R,24S,26R)-11-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,13-dihydroxy-22,24-dimethoxy-12,16,18,20,26-pentamethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-3,9,15-trione?

The IUPAC name of (1S,8S,11S,12R,13S,16R,17E,20S,22S,23R,24S,26R)-11-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,13-dihydroxy-22,24-dimethoxy-12,16,18,20,26-pentamethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-3,9,15-trione (CID 170269284) is (1S,8S,11S,12R,13S,16R,17E,20S,22S,23R,24S,26R)-11-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,13-dihydroxy-22,24-dimethoxy-12,16,18,20,26-pentamethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-3,9,15-trione.

What is the SMILES notation for (1S,8S,11S,12R,13S,16R,17E,20S,22S,23R,24S,26R)-11-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,13-dihydroxy-22,24-dimethoxy-12,16,18,20,26-pentamethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-3,9,15-trione?

The canonical SMILES for (1S,8S,11S,12R,13S,16R,17E,20S,22S,23R,24S,26R)-11-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,13-dihydroxy-22,24-dimethoxy-12,16,18,20,26-pentamethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-3,9,15-trione is CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](C)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](O)C2)OC(=O)[C@@H]2CCCN2C(=O)C[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C.

What is the InChIKey of (1S,8S,11S,12R,13S,16R,17E,20S,22S,23R,24S,26R)-11-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,13-dihydroxy-22,24-dimethoxy-12,16,18,20,26-pentamethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-3,9,15-trione?

The InChIKey is BVTLPQXFRPQSPT-OZJWOEGDSA-N. The full InChI is InChI=1S/C40H65NO11/c1-22-14-23(2)16-34(49-7)38-35(50-8)18-26(5)40(48,52-38)21-36(46)41-13-9-10-29(41)39(47)51-37(27(6)32(44)20-31(43)24(3)15-22)25(4)17-28-11-12-30(42)33(45)19-28/h15,17,23-24,26-30,32-35,37-38,42,44-45,48H,9-14,16,18-21H2,1-8H3/b22-15+,25-17+/t23-,24+,26+,27+,28-,29-,30+,32-,33+,34-,35-,37+,38+,40-/m0/s1.

What are the key properties of (1S,8S,11S,12R,13S,16R,17E,20S,22S,23R,24S,26R)-11-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,13-dihydroxy-22,24-dimethoxy-12,16,18,20,26-pentamethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-3,9,15-trione?

(1S,8S,11S,12R,13S,16R,17E,20S,22S,23R,24S,26R)-11-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,13-dihydroxy-22,24-dimethoxy-12,16,18,20,26-pentamethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-3,9,15-trione has a molecular weight of 735.96 g/mol, XLogP of 3.86, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8S,11S,12R,13S,16R,17E,20S,22S,23R,24S,26R)-11-[(E)-1-[(1R,3R,4R)-3,4-dihydroxycyclohexyl]prop-1-en-2-yl]-1,13-dihydroxy-22,24-dimethoxy-12,16,18,20,26-pentamethyl-10,27-dioxa-4-azatricyclo[21.3.1.04,8]heptacos-17-ene-3,9,15-trione is sourced from PubChem (CID 170269284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).