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

C35H56O9 — CID 162838320

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

8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-(3,4,5,6-tetrahydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 162838320) has the molecular formula C35H56O9 and a molecular weight of 620.82 g/mol. Its IUPAC name is 8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-(3,4,5,6-tetrahydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

• Compound Name: 8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-(3,4,5,6-tetrahydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• PubChem CID: 162838320
• Molecular Formula: C35H56O9
• Molecular Weight: 620.82 g/mol
• Exact Mass: 620.39
• IUPAC Name: 8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-(3,4,5,6-tetrahydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• SMILES: C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC6OC(O)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C12
• InChI: InChI=1S/C35H56O9/c1-18(2)19-9-14-35(30(41)42)16-15-33(5)20(24(19)35)7-8-22-31(3)12-11-23(32(4,17-36)21(31)10-13-34(22,33)6)43-29-27(39)25(37)26(38)28(40)44-29/h19-29,36-40H,1,7-17H2,2-6H3,(H,41,42)
• InChIKey: OIQIWOXKJCRRSV-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.82
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-(3,4,5,6-tetrahydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 162838320) is 8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-(3,4,5,6-tetrahydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

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

The canonical SMILES for 8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-(3,4,5,6-tetrahydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC6OC(O)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C12.

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

The InChIKey is OIQIWOXKJCRRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O9/c1-18(2)19-9-14-35(30(41)42)16-15-33(5)20(24(19)35)7-8-22-31(3)12-11-23(32(4,17-36)21(31)10-13-34(22,33)6)43-29-27(39)25(37)26(38)28(40)44-29/h19-29,36-40H,1,7-17H2,2-6H3,(H,41,42).

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

8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-(3,4,5,6-tetrahydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 620.82 g/mol, XLogP of 3.84, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-9-(3,4,5,6-tetrahydroxyoxan-2-yl)oxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 162838320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).