[2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 1-but-1-en-2-yl-5a,5b,8,8,11a-pentamethyl-9-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

C49H80O22S — CID 162817479

About [2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 1-but-1-en-2-yl-5a,5b,8,8,11a-pentamethyl-9-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

[2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 1-but-1-en-2-yl-5a,5b,8,8,11a-pentamethyl-9-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate (PubChem CID 162817479) has the molecular formula C49H80O22S and a molecular weight of 1053.22 g/mol. Its IUPAC name is [2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 1-but-1-en-2-yl-5a,5b,8,8,11a-pentamethyl-9-sulfooxy-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: [2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 1-but-1-en-2-yl-5a,5b,8,8,11a-pentamethyl-9-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
• PubChem CID: 162817479
• Molecular Formula: C49H80O22S
• Molecular Weight: 1053.22 g/mol
• Exact Mass: 1052.49
• IUPAC Name: [2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 1-but-1-en-2-yl-5a,5b,8,8,11a-pentamethyl-9-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
• SMILES: C=C(CC)C1CCC2(C(=O)OC3(O)OC(COC4(O)OC(CO)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(CCC4C5(C)CCC(OS(=O)(=O)O)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C49H80O22S/c1-9-22(2)24-12-17-47(19-18-45(7)25(31(24)47)10-11-29-44(6)15-14-30(71-72(62,63)64)43(4,5)28(44)13-16-46(29,45)8)42(59)70-49(61)39(57)35(54)33(52)27(69-49)21-65-48(60)40(58)37(56)38(26(20-50)68-48)67-41-36(55)34(53)32(51)23(3)66-41/h23-41,50-58,60-61H,2,9-21H2,1,3-8H3,(H,62,63,64)
• InChIKey: QDOROJWBIGTJLN-UHFFFAOYSA-N
• XLogP: -0.12
• TPSA: 358.58 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.22
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 1-but-1-en-2-yl-5a,5b,8,8,11a-pentamethyl-9-sulfooxy-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 [2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 1-but-1-en-2-yl-5a,5b,8,8,11a-pentamethyl-9-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate (CID 162817479) is [2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 1-but-1-en-2-yl-5a,5b,8,8,11a-pentamethyl-9-sulfooxy-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 [2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 1-but-1-en-2-yl-5a,5b,8,8,11a-pentamethyl-9-sulfooxy-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 [2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 1-but-1-en-2-yl-5a,5b,8,8,11a-pentamethyl-9-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate is C=C(CC)C1CCC2(C(=O)OC3(O)OC(COC4(O)OC(CO)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(CCC4C5(C)CCC(OS(=O)(=O)O)C(C)(C)C5CCC43C)C12.

What is the InChIKey of [2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 1-but-1-en-2-yl-5a,5b,8,8,11a-pentamethyl-9-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

The InChIKey is QDOROJWBIGTJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H80O22S/c1-9-22(2)24-12-17-47(19-18-45(7)25(31(24)47)10-11-29-44(6)15-14-30(71-72(62,63)64)43(4,5)28(44)13-16-46(29,45)8)42(59)70-49(61)39(57)35(54)33(52)27(69-49)21-65-48(60)40(58)37(56)38(26(20-50)68-48)67-41-36(55)34(53)32(51)23(3)66-41/h23-41,50-58,60-61H,2,9-21H2,1,3-8H3,(H,62,63,64).

What are the key properties of [2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 1-but-1-en-2-yl-5a,5b,8,8,11a-pentamethyl-9-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate?

[2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 1-but-1-en-2-yl-5a,5b,8,8,11a-pentamethyl-9-sulfooxy-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 1053.22 g/mol, XLogP of -0.12, 12 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [2,3,4,5-tetrahydroxy-6-[[2,3,4-trihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]oxan-2-yl] 1-but-1-en-2-yl-5a,5b,8,8,11a-pentamethyl-9-sulfooxy-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 162817479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).