2-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-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]chrysen-3a-yl]ethynyl]-5,6-dimethoxycyclohexene-1-carboxylic acid

C46H68O8 — CID 71589933

About 2-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-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]chrysen-3a-yl]ethynyl]-5,6-dimethoxycyclohexene-1-carboxylic acid

2-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-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]chrysen-3a-yl]ethynyl]-5,6-dimethoxycyclohexene-1-carboxylic acid (PubChem CID 71589933) has the molecular formula C46H68O8 and a molecular weight of 749.04 g/mol. Its IUPAC name is 2-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-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]chrysen-3a-yl]ethynyl]-5,6-dimethoxycyclohexene-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-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]chrysen-3a-yl]ethynyl]-5,6-dimethoxycyclohexene-1-carboxylic acid
• PubChem CID: 71589933
• Molecular Formula: C46H68O8
• Molecular Weight: 749.04 g/mol
• Exact Mass: 748.49
• IUPAC Name: 2-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-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]chrysen-3a-yl]ethynyl]-5,6-dimethoxycyclohexene-1-carboxylic acid
• SMILES: C=C(C)C1CC[C@]2(C#CC3=C(C(=O)O)C(OC)C(OC)CC3)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C46H68O8/c1-27(2)29-17-23-46(22-16-28-12-14-31(52-10)38(53-11)36(28)39(48)49)25-24-44(8)30(37(29)46)13-15-33-43(7)20-19-34(54-35(47)26-41(3,4)40(50)51)42(5,6)32(43)18-21-45(33,44)9/h29-34,37-38H,1,12-15,17-21,23-26H2,2-11H3,(H,48,49)(H,50,51)/t29?,30?,31?,32?,33?,34-,37?,38?,43-,44+,45+,46+/m0/s1
• InChIKey: YXIPJCKKUWCWGB-ZLBRTGHZSA-N
• XLogP: 9.27
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.04
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-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]chrysen-3a-yl]ethynyl]-5,6-dimethoxycyclohexene-1-carboxylic acid?

The IUPAC name of 2-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-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]chrysen-3a-yl]ethynyl]-5,6-dimethoxycyclohexene-1-carboxylic acid (CID 71589933) is 2-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-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]chrysen-3a-yl]ethynyl]-5,6-dimethoxycyclohexene-1-carboxylic acid.

What is the SMILES notation for 2-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-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]chrysen-3a-yl]ethynyl]-5,6-dimethoxycyclohexene-1-carboxylic acid?

The canonical SMILES for 2-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-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]chrysen-3a-yl]ethynyl]-5,6-dimethoxycyclohexene-1-carboxylic acid is C=C(C)C1CC[C@]2(C#CC3=C(C(=O)O)C(OC)C(OC)CC3)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of 2-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-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]chrysen-3a-yl]ethynyl]-5,6-dimethoxycyclohexene-1-carboxylic acid?

The InChIKey is YXIPJCKKUWCWGB-ZLBRTGHZSA-N. The full InChI is InChI=1S/C46H68O8/c1-27(2)29-17-23-46(22-16-28-12-14-31(52-10)38(53-11)36(28)39(48)49)25-24-44(8)30(37(29)46)13-15-33-43(7)20-19-34(54-35(47)26-41(3,4)40(50)51)42(5,6)32(43)18-21-45(33,44)9/h29-34,37-38H,1,12-15,17-21,23-26H2,2-11H3,(H,48,49)(H,50,51)/t29?,30?,31?,32?,33?,34-,37?,38?,43-,44+,45+,46+/m0/s1.

What are the key properties of 2-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-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]chrysen-3a-yl]ethynyl]-5,6-dimethoxycyclohexene-1-carboxylic acid?

2-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-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]chrysen-3a-yl]ethynyl]-5,6-dimethoxycyclohexene-1-carboxylic acid has a molecular weight of 749.04 g/mol, XLogP of 9.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1R,3aS,5aR,5bR,9S,11aR)-9-(3-carboxy-3-methylbutanoyl)oxy-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]chrysen-3a-yl]ethynyl]-5,6-dimethoxycyclohexene-1-carboxylic acid is sourced from PubChem (CID 71589933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).