(1R,3S,9R,10S,13R,23R,26R,27S)-23-[(6-amino-5-hydroxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)oxy]-10-ethyl-1,3,9,27-tetrahydroxy-13,26-dimethyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione

C37H57NO12 — CID 90874368

About (1R,3S,9R,10S,13R,23R,26R,27S)-23-[(6-amino-5-hydroxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)oxy]-10-ethyl-1,3,9,27-tetrahydroxy-13,26-dimethyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione

(1R,3S,9R,10S,13R,23R,26R,27S)-23-[(6-amino-5-hydroxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)oxy]-10-ethyl-1,3,9,27-tetrahydroxy-13,26-dimethyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione (PubChem CID 90874368) has the molecular formula C37H57NO12 and a molecular weight of 707.86 g/mol. Its IUPAC name is (1R,3S,9R,10S,13R,23R,26R,27S)-23-[(6-amino-5-hydroxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)oxy]-10-ethyl-1,3,9,27-tetrahydroxy-13,26-dimethyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione.

Molecular Properties

• Compound Name: (1R,3S,9R,10S,13R,23R,26R,27S)-23-[(6-amino-5-hydroxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)oxy]-10-ethyl-1,3,9,27-tetrahydroxy-13,26-dimethyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione
• PubChem CID: 90874368
• Molecular Formula: C37H57NO12
• Molecular Weight: 707.86 g/mol
• Exact Mass: 707.39
• IUPAC Name: (1R,3S,9R,10S,13R,23R,26R,27S)-23-[(6-amino-5-hydroxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)oxy]-10-ethyl-1,3,9,27-tetrahydroxy-13,26-dimethyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione
• SMILES: CC[C@@H]1C(=O)O[C@H](C)CC=CC=CC=CC=C[C@H](OC2OC(C)C3OC3(N)C2O)CC2O[C@](O)(C[C@@H](O)CCCC(=O)C[C@H]1O)C[C@H](O)[C@H]2C
• InChI: InChI=1S/C37H57NO12/c1-5-28-29(41)18-25(39)15-13-16-26(40)20-36(45)21-30(42)23(3)31(49-36)19-27(48-35-32(43)37(38)33(50-37)24(4)47-35)17-12-10-8-6-7-9-11-14-22(2)46-34(28)44/h6-12,17,22-24,26-33,35,40-43,45H,5,13-16,18-21,38H2,1-4H3/t22-,23-,24?,26+,27+,28+,29-,30+,31?,32?,33?,35?,36-,37?/m1/s1
• InChIKey: WGYPLNJYVIKPEJ-RIVAACAWSA-N
• XLogP: 2.22
• TPSA: 210.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.86
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,9R,10S,13R,23R,26R,27S)-23-[(6-amino-5-hydroxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)oxy]-10-ethyl-1,3,9,27-tetrahydroxy-13,26-dimethyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione?

The IUPAC name of (1R,3S,9R,10S,13R,23R,26R,27S)-23-[(6-amino-5-hydroxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)oxy]-10-ethyl-1,3,9,27-tetrahydroxy-13,26-dimethyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione (CID 90874368) is (1R,3S,9R,10S,13R,23R,26R,27S)-23-[(6-amino-5-hydroxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)oxy]-10-ethyl-1,3,9,27-tetrahydroxy-13,26-dimethyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione.

What is the SMILES notation for (1R,3S,9R,10S,13R,23R,26R,27S)-23-[(6-amino-5-hydroxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)oxy]-10-ethyl-1,3,9,27-tetrahydroxy-13,26-dimethyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione?

The canonical SMILES for (1R,3S,9R,10S,13R,23R,26R,27S)-23-[(6-amino-5-hydroxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)oxy]-10-ethyl-1,3,9,27-tetrahydroxy-13,26-dimethyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione is CC[C@@H]1C(=O)O[C@H](C)CC=CC=CC=CC=C[C@H](OC2OC(C)C3OC3(N)C2O)CC2O[C@](O)(C[C@@H](O)CCCC(=O)C[C@H]1O)C[C@H](O)[C@H]2C.

What is the InChIKey of (1R,3S,9R,10S,13R,23R,26R,27S)-23-[(6-amino-5-hydroxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)oxy]-10-ethyl-1,3,9,27-tetrahydroxy-13,26-dimethyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione?

The InChIKey is WGYPLNJYVIKPEJ-RIVAACAWSA-N. The full InChI is InChI=1S/C37H57NO12/c1-5-28-29(41)18-25(39)15-13-16-26(40)20-36(45)21-30(42)23(3)31(49-36)19-27(48-35-32(43)37(38)33(50-37)24(4)47-35)17-12-10-8-6-7-9-11-14-22(2)46-34(28)44/h6-12,17,22-24,26-33,35,40-43,45H,5,13-16,18-21,38H2,1-4H3/t22-,23-,24?,26+,27+,28+,29-,30+,31?,32?,33?,35?,36-,37?/m1/s1.

What are the key properties of (1R,3S,9R,10S,13R,23R,26R,27S)-23-[(6-amino-5-hydroxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)oxy]-10-ethyl-1,3,9,27-tetrahydroxy-13,26-dimethyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione?

(1R,3S,9R,10S,13R,23R,26R,27S)-23-[(6-amino-5-hydroxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)oxy]-10-ethyl-1,3,9,27-tetrahydroxy-13,26-dimethyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione has a molecular weight of 707.86 g/mol, XLogP of 2.22, 3 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,9R,10S,13R,23R,26R,27S)-23-[(6-amino-5-hydroxy-2-methyl-3,7-dioxabicyclo[4.1.0]heptan-4-yl)oxy]-10-ethyl-1,3,9,27-tetrahydroxy-13,26-dimethyl-12,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-7,11-dione is sourced from PubChem (CID 90874368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).