4b,8,8,10a-tetramethyl-2-(7-methyl-3-oxoocta-4,6-dien-2-yl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one

C42H66O13 — CID 162943086

About 4b,8,8,10a-tetramethyl-2-(7-methyl-3-oxoocta-4,6-dien-2-yl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one

4b,8,8,10a-tetramethyl-2-(7-methyl-3-oxoocta-4,6-dien-2-yl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one (PubChem CID 162943086) has the molecular formula C42H66O13 and a molecular weight of 778.98 g/mol. Its IUPAC name is 4b,8,8,10a-tetramethyl-2-(7-methyl-3-oxoocta-4,6-dien-2-yl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one.

Molecular Properties

• Compound Name: 4b,8,8,10a-tetramethyl-2-(7-methyl-3-oxoocta-4,6-dien-2-yl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one
• PubChem CID: 162943086
• Molecular Formula: C42H66O13
• Molecular Weight: 778.98 g/mol
• Exact Mass: 778.45
• IUPAC Name: 4b,8,8,10a-tetramethyl-2-(7-methyl-3-oxoocta-4,6-dien-2-yl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one
• SMILES: CC(C)=CC=CC(=O)C(C)C1CCC2C3(C)CCC(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)C(C)(C)C3CCC2(C)C12COC(=O)C2
• InChI: InChI=1S/C42H66O13/c1-21(2)10-9-11-25(43)22(3)24-12-13-28-40(7)16-15-29(39(5,6)27(40)14-17-41(28,8)42(24)18-30(44)52-20-42)55-38-36(50)34(48)32(46)26(54-38)19-51-37-35(49)33(47)31(45)23(4)53-37/h9-11,22-24,26-29,31-38,45-50H,12-20H2,1-8H3
• InChIKey: UPYPJGKQVNNUIF-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 201.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.98
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4b,8,8,10a-tetramethyl-2-(7-methyl-3-oxoocta-4,6-dien-2-yl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one?

The IUPAC name of 4b,8,8,10a-tetramethyl-2-(7-methyl-3-oxoocta-4,6-dien-2-yl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one (CID 162943086) is 4b,8,8,10a-tetramethyl-2-(7-methyl-3-oxoocta-4,6-dien-2-yl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one.

What is the SMILES notation for 4b,8,8,10a-tetramethyl-2-(7-methyl-3-oxoocta-4,6-dien-2-yl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one?

The canonical SMILES for 4b,8,8,10a-tetramethyl-2-(7-methyl-3-oxoocta-4,6-dien-2-yl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one is CC(C)=CC=CC(=O)C(C)C1CCC2C3(C)CCC(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)C(C)(C)C3CCC2(C)C12COC(=O)C2.

What is the InChIKey of 4b,8,8,10a-tetramethyl-2-(7-methyl-3-oxoocta-4,6-dien-2-yl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one?

The InChIKey is UPYPJGKQVNNUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66O13/c1-21(2)10-9-11-25(43)22(3)24-12-13-28-40(7)16-15-29(39(5,6)27(40)14-17-41(28,8)42(24)18-30(44)52-20-42)55-38-36(50)34(48)32(46)26(54-38)19-51-37-35(49)33(47)31(45)23(4)53-37/h9-11,22-24,26-29,31-38,45-50H,12-20H2,1-8H3.

What are the key properties of 4b,8,8,10a-tetramethyl-2-(7-methyl-3-oxoocta-4,6-dien-2-yl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one?

4b,8,8,10a-tetramethyl-2-(7-methyl-3-oxoocta-4,6-dien-2-yl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one has a molecular weight of 778.98 g/mol, XLogP of 2.95, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4b,8,8,10a-tetramethyl-2-(7-methyl-3-oxoocta-4,6-dien-2-yl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyspiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2'-one is sourced from PubChem (CID 162943086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).