5-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

C42H67NO6 — CID 143230164

About 5-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

5-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 143230164) has the molecular formula C42H67NO6 and a molecular weight of 682.00 g/mol. Its IUPAC name is 5-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
• PubChem CID: 143230164
• Molecular Formula: C42H67NO6
• Molecular Weight: 682.00 g/mol
• Exact Mass: 681.50
• IUPAC Name: 5-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
• SMILES: C=C(C)C1CC[C@]2(C(=O)N3CCC(O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C42H67NO6/c1-26(2)28-12-19-42(36(48)43-22-15-27(44)16-23-43)21-20-40(8)29(35(28)42)10-11-31-39(7)17-14-32(38(5,6)30(39)13-18-41(31,40)9)49-34(47)25-37(3,4)24-33(45)46/h27-32,35,44H,1,10-25H2,2-9H3,(H,45,46)/t28?,29-,30+,31-,32+,35-,39+,40-,41-,42+/m1/s1
• InChIKey: QCCALQSFQOISQH-XZKMWJSESA-N
• XLogP: 8.43
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.00
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
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 5-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (CID 143230164) is 5-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is C=C(C)C1CC[C@]2(C(=O)N3CCC(O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 5-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The InChIKey is QCCALQSFQOISQH-XZKMWJSESA-N. The full InChI is InChI=1S/C42H67NO6/c1-26(2)28-12-19-42(36(48)43-22-15-27(44)16-23-43)21-20-40(8)29(35(28)42)10-11-31-39(7)17-14-32(38(5,6)30(39)13-18-41(31,40)9)49-34(47)25-37(3,4)24-33(45)46/h27-32,35,44H,1,10-25H2,2-9H3,(H,45,46)/t28?,29-,30+,31-,32+,35-,39+,40-,41-,42+/m1/s1.

What are the key properties of 5-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

5-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 682.00 g/mol, XLogP of 8.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(4-hydroxypiperidine-1-carbonyl)-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-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 143230164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).