6b-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10-methylidene-9-(5-oxo-2H-furan-3-yl)-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[a]fluorene-11b-carbaldehyde

C42H62O19 — CID 162926299

About 6b-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10-methylidene-9-(5-oxo-2H-furan-3-yl)-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[a]fluorene-11b-carbaldehyde

6b-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10-methylidene-9-(5-oxo-2H-furan-3-yl)-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[a]fluorene-11b-carbaldehyde (PubChem CID 162926299) has the molecular formula C42H62O19 and a molecular weight of 870.94 g/mol. Its IUPAC name is 6b-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10-methylidene-9-(5-oxo-2H-furan-3-yl)-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[a]fluorene-11b-carbaldehyde.

Molecular Properties

• Compound Name: 6b-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10-methylidene-9-(5-oxo-2H-furan-3-yl)-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[a]fluorene-11b-carbaldehyde
• PubChem CID: 162926299
• Molecular Formula: C42H62O19
• Molecular Weight: 870.94 g/mol
• Exact Mass: 870.39
• IUPAC Name: 6b-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10-methylidene-9-(5-oxo-2H-furan-3-yl)-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[a]fluorene-11b-carbaldehyde
• SMILES: C=C1C(C2=CC(=O)OC2)CCC2(O)C1CC1C2CCC2CC(OC3OC(C)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(OC)C3O)CCC21C=O
• InChI: InChI=1S/C42H62O19/c1-17-22(19-10-28(45)55-14-19)7-9-42(53)23-5-4-20-11-21(6-8-41(20,16-44)25(23)12-24(17)42)58-40-35(52)37(54-3)36(18(2)57-40)61-39-34(51)32(49)30(47)27(60-39)15-56-38-33(50)31(48)29(46)26(13-43)59-38/h10,16,18,20-27,29-40,43,46-53H,1,4-9,11-15H2,2-3H3
• InChIKey: LDVQMPPVWWYEOB-UHFFFAOYSA-N
• XLogP: -2.29
• TPSA: 290.05 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.94
LogP ≤ 5	-2.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6b-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10-methylidene-9-(5-oxo-2H-furan-3-yl)-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[a]fluorene-11b-carbaldehyde?

The IUPAC name of 6b-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10-methylidene-9-(5-oxo-2H-furan-3-yl)-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[a]fluorene-11b-carbaldehyde (CID 162926299) is 6b-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10-methylidene-9-(5-oxo-2H-furan-3-yl)-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[a]fluorene-11b-carbaldehyde.

What is the SMILES notation for 6b-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10-methylidene-9-(5-oxo-2H-furan-3-yl)-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[a]fluorene-11b-carbaldehyde?

The canonical SMILES for 6b-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10-methylidene-9-(5-oxo-2H-furan-3-yl)-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[a]fluorene-11b-carbaldehyde is C=C1C(C2=CC(=O)OC2)CCC2(O)C1CC1C2CCC2CC(OC3OC(C)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(OC)C3O)CCC21C=O.

What is the InChIKey of 6b-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10-methylidene-9-(5-oxo-2H-furan-3-yl)-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[a]fluorene-11b-carbaldehyde?

The InChIKey is LDVQMPPVWWYEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62O19/c1-17-22(19-10-28(45)55-14-19)7-9-42(53)23-5-4-20-11-21(6-8-41(20,16-44)25(23)12-24(17)42)58-40-35(52)37(54-3)36(18(2)57-40)61-39-34(51)32(49)30(47)27(60-39)15-56-38-33(50)31(48)29(46)26(13-43)59-38/h10,16,18,20-27,29-40,43,46-53H,1,4-9,11-15H2,2-3H3.

What are the key properties of 6b-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10-methylidene-9-(5-oxo-2H-furan-3-yl)-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[a]fluorene-11b-carbaldehyde?

6b-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10-methylidene-9-(5-oxo-2H-furan-3-yl)-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[a]fluorene-11b-carbaldehyde has a molecular weight of 870.94 g/mol, XLogP of -2.29, 11 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6b-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10-methylidene-9-(5-oxo-2H-furan-3-yl)-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[a]fluorene-11b-carbaldehyde is sourced from PubChem (CID 162926299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).