[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

C47H76O18 — CID 163026007

About [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate (PubChem CID 163026007) has the molecular formula C47H76O18 and a molecular weight of 929.11 g/mol. Its IUPAC name is [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

• Compound Name: [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
• PubChem CID: 163026007
• Molecular Formula: C47H76O18
• Molecular Weight: 929.11 g/mol
• Exact Mass: 928.50
• IUPAC Name: [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
• SMILES: C=C(C)C1CCC2(C(=O)OC3OC(COC4OC(CO)C(OC5OC(O)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C47H76O18/c1-20(2)21-10-15-47(17-16-45(6)22(28(21)47)8-9-26-44(5)13-12-27(49)43(3,4)25(44)11-14-46(26,45)7)42(59)65-40-34(55)30(51)29(50)24(62-40)19-60-39-36(57)32(53)37(23(18-48)61-39)63-41-35(56)31(52)33(54)38(58)64-41/h21-41,48-58H,1,8-19H2,2-7H3
• InChIKey: LJFZCZUFUTUNFN-UHFFFAOYSA-N
• XLogP: -0.05
• TPSA: 294.98 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.11
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

The IUPAC name of [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate (CID 163026007) is [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate.

What is the SMILES notation for [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

The canonical SMILES for [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate is C=C(C)C1CCC2(C(=O)OC3OC(COC4OC(CO)C(OC5OC(O)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12.

What is the InChIKey of [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

The InChIKey is LJFZCZUFUTUNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H76O18/c1-20(2)21-10-15-47(17-16-45(6)22(28(21)47)8-9-26-44(5)13-12-27(49)43(3,4)25(44)11-14-46(26,45)7)42(59)65-40-34(55)30(51)29(50)24(62-40)19-60-39-36(57)32(53)37(23(18-48)61-39)63-41-35(56)31(52)33(54)38(58)64-41/h21-41,48-58H,1,8-19H2,2-7H3.

What are the key properties of [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 929.11 g/mol, XLogP of -0.05, 9 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 163026007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).