9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-3a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid

C42H66O15 — CID 75968056

About 9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-3a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid

9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-3a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid (PubChem CID 75968056) has the molecular formula C42H66O15 and a molecular weight of 810.98 g/mol. Its IUPAC name is 9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-3a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid.

Molecular Properties

• Compound Name: 9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-3a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
• PubChem CID: 75968056
• Molecular Formula: C42H66O15
• Molecular Weight: 810.98 g/mol
• Exact Mass: 810.44
• IUPAC Name: 9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-3a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
• SMILES: C=C(C)C1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C12
• InChI: InChI=1S/C42H66O15/c1-19(2)20-9-14-42(37(53)57-35-33(50)31(48)29(46)23(56-35)18-54-34-32(49)30(47)28(45)22(17-43)55-34)16-15-39(4)21(27(20)42)7-8-24-38(3)12-11-26(44)41(6,36(51)52)25(38)10-13-40(24,39)5/h20-35,43-50H,1,7-18H2,2-6H3,(H,51,52)
• InChIKey: AMGIUVYDOOBQHI-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 253.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.98
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-3a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid?

The IUPAC name of 9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-3a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid (CID 75968056) is 9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-3a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid.

What is the SMILES notation for 9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-3a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid?

The canonical SMILES for 9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-3a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid is C=C(C)C1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C12.

What is the InChIKey of 9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-3a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid?

The InChIKey is AMGIUVYDOOBQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66O15/c1-19(2)20-9-14-42(37(53)57-35-33(50)31(48)29(46)23(56-35)18-54-34-32(49)30(47)28(45)22(17-43)55-34)16-15-39(4)21(27(20)42)7-8-24-38(3)12-11-26(44)41(6,36(51)52)25(38)10-13-40(24,39)5/h20-35,43-50H,1,7-18H2,2-6H3,(H,51,52).

What are the key properties of 9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-3a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid?

9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-3a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid has a molecular weight of 810.98 g/mol, XLogP of 1.24, 8 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-3a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid is sourced from PubChem (CID 75968056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).