(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-hydroxy-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C39H54O6 — CID 162976961

About (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-hydroxy-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-hydroxy-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 162976961) has the molecular formula C39H54O6 and a molecular weight of 618.86 g/mol. Its IUPAC name is (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-hydroxy-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-hydroxy-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 162976961
• Molecular Formula: C39H54O6
• Molecular Weight: 618.86 g/mol
• Exact Mass: 618.39
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-hydroxy-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COC(=O)C=Cc6ccc(O)cc6)[C@@H]5CC[C@]43C)C2C1
• InChI: InChI=1S/C39H54O6/c1-34(2)19-21-39(33(43)44)22-20-37(5)27(28(39)23-34)12-13-30-35(3)17-16-31(41)36(4,29(35)15-18-38(30,37)6)24-45-32(42)14-9-25-7-10-26(40)11-8-25/h7-12,14,28-31,40-41H,13,15-24H2,1-6H3,(H,43,44)/t28?,29-,30-,31+,35+,36+,37-,38-,39+/m1/s1
• InChIKey: APFPLZLTXJYXMM-WUWCUVETSA-N
• XLogP: 8.18
• TPSA: 104.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.86
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-hydroxy-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-hydroxy-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 162976961) is (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-hydroxy-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

What is the SMILES notation for (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-hydroxy-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-hydroxy-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(COC(=O)C=Cc6ccc(O)cc6)[C@@H]5CC[C@]43C)C2C1.

What is the InChIKey of (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-hydroxy-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is APFPLZLTXJYXMM-WUWCUVETSA-N. The full InChI is InChI=1S/C39H54O6/c1-34(2)19-21-39(33(43)44)22-20-37(5)27(28(39)23-34)12-13-30-35(3)17-16-31(41)36(4,29(35)15-18-38(30,37)6)24-45-32(42)14-9-25-7-10-26(40)11-8-25/h7-12,14,28-31,40-41H,13,15-24H2,1-6H3,(H,43,44)/t28?,29-,30-,31+,35+,36+,37-,38-,39+/m1/s1.

What are the key properties of (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-hydroxy-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-hydroxy-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 618.86 g/mol, XLogP of 8.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-hydroxy-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 162976961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).