5-[[(1R,3aR,5aR,5bR,9S,11aR,13aR)-3a-(2-carboxyethyl)-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

C39H62O6 — CID 126758201

About 5-[[(1R,3aR,5aR,5bR,9S,11aR,13aR)-3a-(2-carboxyethyl)-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-[[(1R,3aR,5aR,5bR,9S,11aR,13aR)-3a-(2-carboxyethyl)-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 126758201) has the molecular formula C39H62O6 and a molecular weight of 626.92 g/mol. Its IUPAC name is 5-[[(1R,3aR,5aR,5bR,9S,11aR,13aR)-3a-(2-carboxyethyl)-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-[[(1R,3aR,5aR,5bR,9S,11aR,13aR)-3a-(2-carboxyethyl)-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: 126758201
• Molecular Formula: C39H62O6
• Molecular Weight: 626.92 g/mol
• Exact Mass: 626.45
• IUPAC Name: 5-[[(1R,3aR,5aR,5bR,9S,11aR,13aR)-3a-(2-carboxyethyl)-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(CCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C39H62O6/c1-24(2)25-12-18-39(19-15-30(40)41)21-20-37(8)26(33(25)39)10-11-28-36(7)16-14-29(35(5,6)27(36)13-17-38(28,37)9)45-32(44)23-34(3,4)22-31(42)43/h25-29,33H,1,10-23H2,2-9H3,(H,40,41)(H,42,43)/t25?,26-,27?,28?,29+,33?,36+,37-,38-,39+/m1/s1
• InChIKey: YHKKCLYUIJZWCJ-LMEBHFKHSA-N
• XLogP: 9.31
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.92
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,3aR,5aR,5bR,9S,11aR,13aR)-3a-(2-carboxyethyl)-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-[[(1R,3aR,5aR,5bR,9S,11aR,13aR)-3a-(2-carboxyethyl)-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 126758201) is 5-[[(1R,3aR,5aR,5bR,9S,11aR,13aR)-3a-(2-carboxyethyl)-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-[[(1R,3aR,5aR,5bR,9S,11aR,13aR)-3a-(2-carboxyethyl)-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-[[(1R,3aR,5aR,5bR,9S,11aR,13aR)-3a-(2-carboxyethyl)-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(CCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of 5-[[(1R,3aR,5aR,5bR,9S,11aR,13aR)-3a-(2-carboxyethyl)-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 YHKKCLYUIJZWCJ-LMEBHFKHSA-N. The full InChI is InChI=1S/C39H62O6/c1-24(2)25-12-18-39(19-15-30(40)41)21-20-37(8)26(33(25)39)10-11-28-36(7)16-14-29(35(5,6)27(36)13-17-38(28,37)9)45-32(44)23-34(3,4)22-31(42)43/h25-29,33H,1,10-23H2,2-9H3,(H,40,41)(H,42,43)/t25?,26-,27?,28?,29+,33?,36+,37-,38-,39+/m1/s1.

What are the key properties of 5-[[(1R,3aR,5aR,5bR,9S,11aR,13aR)-3a-(2-carboxyethyl)-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-[[(1R,3aR,5aR,5bR,9S,11aR,13aR)-3a-(2-carboxyethyl)-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 626.92 g/mol, XLogP of 9.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R,3aR,5aR,5bR,9S,11aR,13aR)-3a-(2-carboxyethyl)-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 126758201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).