6-[[(1R,5aR)-5a,5b,8,8,11a-pentamethyl-3a-propan-2-yloxycarbonyl-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-9-yl]oxy]-4,4-dimethyl-6-oxohexanoic acid

C41H66O6 — CID 143230065

About 6-[[(1R,5aR)-5a,5b,8,8,11a-pentamethyl-3a-propan-2-yloxycarbonyl-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-9-yl]oxy]-4,4-dimethyl-6-oxohexanoic acid

6-[[(1R,5aR)-5a,5b,8,8,11a-pentamethyl-3a-propan-2-yloxycarbonyl-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-9-yl]oxy]-4,4-dimethyl-6-oxohexanoic acid (PubChem CID 143230065) has the molecular formula C41H66O6 and a molecular weight of 654.97 g/mol. Its IUPAC name is 6-[[(1R,5aR)-5a,5b,8,8,11a-pentamethyl-3a-propan-2-yloxycarbonyl-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-9-yl]oxy]-4,4-dimethyl-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[(1R,5aR)-5a,5b,8,8,11a-pentamethyl-3a-propan-2-yloxycarbonyl-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-9-yl]oxy]-4,4-dimethyl-6-oxohexanoic acid
• PubChem CID: 143230065
• Molecular Formula: C41H66O6
• Molecular Weight: 654.97 g/mol
• Exact Mass: 654.49
• IUPAC Name: 6-[[(1R,5aR)-5a,5b,8,8,11a-pentamethyl-3a-propan-2-yloxycarbonyl-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-9-yl]oxy]-4,4-dimethyl-6-oxohexanoic acid
• SMILES: C=C(C)C1CCC2(C(=O)OC(C)C)CC[C@]3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(C)CCC(=O)O)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C41H66O6/c1-25(2)27-14-21-41(35(45)46-26(3)4)23-22-39(10)28(34(27)41)12-13-30-38(9)19-16-31(37(7,8)29(38)15-20-40(30,39)11)47-33(44)24-36(5,6)18-17-32(42)43/h26-31,34H,1,12-24H2,2-11H3,(H,42,43)/t27?,28?,29?,30?,31?,34?,38?,39-,40?,41?/m1/s1
• InChIKey: PJSGLKVSZMSQKK-ZTLCEQHHSA-N
• XLogP: 9.79
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.97
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,5aR)-5a,5b,8,8,11a-pentamethyl-3a-propan-2-yloxycarbonyl-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-9-yl]oxy]-4,4-dimethyl-6-oxohexanoic acid?

The IUPAC name of 6-[[(1R,5aR)-5a,5b,8,8,11a-pentamethyl-3a-propan-2-yloxycarbonyl-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-9-yl]oxy]-4,4-dimethyl-6-oxohexanoic acid (CID 143230065) is 6-[[(1R,5aR)-5a,5b,8,8,11a-pentamethyl-3a-propan-2-yloxycarbonyl-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-9-yl]oxy]-4,4-dimethyl-6-oxohexanoic acid.

What is the SMILES notation for 6-[[(1R,5aR)-5a,5b,8,8,11a-pentamethyl-3a-propan-2-yloxycarbonyl-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-9-yl]oxy]-4,4-dimethyl-6-oxohexanoic acid?

The canonical SMILES for 6-[[(1R,5aR)-5a,5b,8,8,11a-pentamethyl-3a-propan-2-yloxycarbonyl-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-9-yl]oxy]-4,4-dimethyl-6-oxohexanoic acid is C=C(C)C1CCC2(C(=O)OC(C)C)CC[C@]3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(C)CCC(=O)O)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 6-[[(1R,5aR)-5a,5b,8,8,11a-pentamethyl-3a-propan-2-yloxycarbonyl-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-9-yl]oxy]-4,4-dimethyl-6-oxohexanoic acid?

The InChIKey is PJSGLKVSZMSQKK-ZTLCEQHHSA-N. The full InChI is InChI=1S/C41H66O6/c1-25(2)27-14-21-41(35(45)46-26(3)4)23-22-39(10)28(34(27)41)12-13-30-38(9)19-16-31(37(7,8)29(38)15-20-40(30,39)11)47-33(44)24-36(5,6)18-17-32(42)43/h26-31,34H,1,12-24H2,2-11H3,(H,42,43)/t27?,28?,29?,30?,31?,34?,38?,39-,40?,41?/m1/s1.

What are the key properties of 6-[[(1R,5aR)-5a,5b,8,8,11a-pentamethyl-3a-propan-2-yloxycarbonyl-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-9-yl]oxy]-4,4-dimethyl-6-oxohexanoic acid?

6-[[(1R,5aR)-5a,5b,8,8,11a-pentamethyl-3a-propan-2-yloxycarbonyl-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-9-yl]oxy]-4,4-dimethyl-6-oxohexanoic acid has a molecular weight of 654.97 g/mol, XLogP of 9.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1R,5aR)-5a,5b,8,8,11a-pentamethyl-3a-propan-2-yloxycarbonyl-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-9-yl]oxy]-4,4-dimethyl-6-oxohexanoic acid is sourced from PubChem (CID 143230065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).