12-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione

C33H52O14 — CID 162866627

About 12-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione

12-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione (PubChem CID 162866627) has the molecular formula C33H52O14 and a molecular weight of 672.76 g/mol. Its IUPAC name is 12-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione.

Molecular Properties

• Compound Name: 12-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
• PubChem CID: 162866627
• Molecular Formula: C33H52O14
• Molecular Weight: 672.76 g/mol
• Exact Mass: 672.34
• IUPAC Name: 12-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
• SMILES: COC1CC(C)OC(OC2CC=CC(=O)OC(C)C(COC3OC(C)C(O)C(OC)C3OC)C3OC3C=CC(=O)C(C)(O)CC2)C1O
• InChI: InChI=1S/C33H52O14/c1-17-15-23(39-5)27(37)31(43-17)46-20-9-8-10-25(35)44-18(2)21(28-22(47-28)11-12-24(34)33(4,38)14-13-20)16-42-32-30(41-7)29(40-6)26(36)19(3)45-32/h8,10-12,17-23,26-32,36-38H,9,13-16H2,1-7H3
• InChIKey: IJESDYFOSZHYNR-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 181.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.76
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione?

The IUPAC name of 12-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione (CID 162866627) is 12-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione.

What is the SMILES notation for 12-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione?

The canonical SMILES for 12-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione is COC1CC(C)OC(OC2CC=CC(=O)OC(C)C(COC3OC(C)C(O)C(OC)C3OC)C3OC3C=CC(=O)C(C)(O)CC2)C1O.

What is the InChIKey of 12-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione?

The InChIKey is IJESDYFOSZHYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O14/c1-17-15-23(39-5)27(37)31(43-17)46-20-9-8-10-25(35)44-18(2)21(28-22(47-28)11-12-24(34)33(4,38)14-13-20)16-42-32-30(41-7)29(40-6)26(36)19(3)45-32/h8,10-12,17-23,26-32,36-38H,9,13-16H2,1-7H3.

What are the key properties of 12-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione?

12-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione has a molecular weight of 672.76 g/mol, XLogP of 0.97, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 12-hydroxy-2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,12-dimethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione is sourced from PubChem (CID 162866627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).