9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-16-one

C29H38O10 — CID 162860617

About 9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-16-one

9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-16-one (PubChem CID 162860617) has the molecular formula C29H38O10 and a molecular weight of 546.61 g/mol. Its IUPAC name is 9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-16-one.

Molecular Properties

• Compound Name: 9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-16-one
• PubChem CID: 162860617
• Molecular Formula: C29H38O10
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.25
• IUPAC Name: 9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-16-one
• SMILES: CC1CC(O)C2(O)OC3CC4(C)C(=CC3OC2O1)CCC1C4C(=O)C(O)C2(C)C(C3=CC(=O)OC3)CCC12O
• InChI: InChI=1S/C29H38O10/c1-13-8-20(30)29(35)25(37-13)38-18-10-15-4-5-17-22(26(15,2)11-19(18)39-29)23(32)24(33)27(3)16(6-7-28(17,27)34)14-9-21(31)36-12-14/h9-10,13,16-20,22,24-25,30,33-35H,4-8,11-12H2,1-3H3
• InChIKey: SAEHXSAQDPQSJT-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 151.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-16-one?

The IUPAC name of 9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-16-one (CID 162860617) is 9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-16-one.

What is the SMILES notation for 9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-16-one?

The canonical SMILES for 9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-16-one is CC1CC(O)C2(O)OC3CC4(C)C(=CC3OC2O1)CCC1C4C(=O)C(O)C2(C)C(C3=CC(=O)OC3)CCC12O.

What is the InChIKey of 9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-16-one?

The InChIKey is SAEHXSAQDPQSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O10/c1-13-8-20(30)29(35)25(37-13)38-18-10-15-4-5-17-22(26(15,2)11-19(18)39-29)23(32)24(33)27(3)16(6-7-28(17,27)34)14-9-21(31)36-12-14/h9-10,13,16-20,22,24-25,30,33-35H,4-8,11-12H2,1-3H3.

What are the key properties of 9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-16-one?

9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-16-one has a molecular weight of 546.61 g/mol, XLogP of 0.89, 1 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9,10,17,22-tetrahydroxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-16-one is sourced from PubChem (CID 162860617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).