(1R,2R,4aS,6aR,6aS,6bR,8S,8aR,9R,10S,12aR,14bS)-8,10-dihydroxy-2-(hydroxymethyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-1,6a,6b,9,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

C39H54O8 — CID 163057813

About (1R,2R,4aS,6aR,6aS,6bR,8S,8aR,9R,10S,12aR,14bS)-8,10-dihydroxy-2-(hydroxymethyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-1,6a,6b,9,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

(1R,2R,4aS,6aR,6aS,6bR,8S,8aR,9R,10S,12aR,14bS)-8,10-dihydroxy-2-(hydroxymethyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-1,6a,6b,9,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (PubChem CID 163057813) has the molecular formula C39H54O8 and a molecular weight of 650.85 g/mol. Its IUPAC name is (1R,2R,4aS,6aR,6aS,6bR,8S,8aR,9R,10S,12aR,14bS)-8,10-dihydroxy-2-(hydroxymethyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-1,6a,6b,9,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R,4aS,6aR,6aS,6bR,8S,8aR,9R,10S,12aR,14bS)-8,10-dihydroxy-2-(hydroxymethyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-1,6a,6b,9,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 163057813
• Molecular Formula: C39H54O8
• Molecular Weight: 650.85 g/mol
• Exact Mass: 650.38
• IUPAC Name: (1R,2R,4aS,6aR,6aS,6bR,8S,8aR,9R,10S,12aR,14bS)-8,10-dihydroxy-2-(hydroxymethyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-1,6a,6b,9,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• SMILES: C[C@H]1[C@H](CO)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]5[C@@H](O)C[C@]43C)[C@H]12
• InChI: InChI=1S/C39H54O8/c1-23-25(21-40)14-17-39(34(45)46)19-18-37(4)27(32(23)39)11-12-29-35(2)16-15-30(43)36(3,33(35)28(42)20-38(29,37)5)22-47-31(44)13-8-24-6-9-26(41)10-7-24/h6-11,13,23,25,28-30,32-33,40-43H,12,14-22H2,1-5H3,(H,45,46)/t23-,25-,28-,29+,30-,32-,33+,35+,36+,37+,38+,39-/m0/s1
• InChIKey: UDVALQAMVNUBLE-AOLGAGLOSA-N
• XLogP: 5.97
• TPSA: 144.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.85
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 (1R,2R,4aS,6aR,6aS,6bR,8S,8aR,9R,10S,12aR,14bS)-8,10-dihydroxy-2-(hydroxymethyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-1,6a,6b,9,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

The IUPAC name of (1R,2R,4aS,6aR,6aS,6bR,8S,8aR,9R,10S,12aR,14bS)-8,10-dihydroxy-2-(hydroxymethyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-1,6a,6b,9,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (CID 163057813) is (1R,2R,4aS,6aR,6aS,6bR,8S,8aR,9R,10S,12aR,14bS)-8,10-dihydroxy-2-(hydroxymethyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-1,6a,6b,9,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

What is the SMILES notation for (1R,2R,4aS,6aR,6aS,6bR,8S,8aR,9R,10S,12aR,14bS)-8,10-dihydroxy-2-(hydroxymethyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-1,6a,6b,9,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

The canonical SMILES for (1R,2R,4aS,6aR,6aS,6bR,8S,8aR,9R,10S,12aR,14bS)-8,10-dihydroxy-2-(hydroxymethyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-1,6a,6b,9,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is C[C@H]1[C@H](CO)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]5[C@@H](O)C[C@]43C)[C@H]12.

What is the InChIKey of (1R,2R,4aS,6aR,6aS,6bR,8S,8aR,9R,10S,12aR,14bS)-8,10-dihydroxy-2-(hydroxymethyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-1,6a,6b,9,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

The InChIKey is UDVALQAMVNUBLE-AOLGAGLOSA-N. The full InChI is InChI=1S/C39H54O8/c1-23-25(21-40)14-17-39(34(45)46)19-18-37(4)27(32(23)39)11-12-29-35(2)16-15-30(43)36(3,33(35)28(42)20-38(29,37)5)22-47-31(44)13-8-24-6-9-26(41)10-7-24/h6-11,13,23,25,28-30,32-33,40-43H,12,14-22H2,1-5H3,(H,45,46)/t23-,25-,28-,29+,30-,32-,33+,35+,36+,37+,38+,39-/m0/s1.

What are the key properties of (1R,2R,4aS,6aR,6aS,6bR,8S,8aR,9R,10S,12aR,14bS)-8,10-dihydroxy-2-(hydroxymethyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-1,6a,6b,9,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid?

(1R,2R,4aS,6aR,6aS,6bR,8S,8aR,9R,10S,12aR,14bS)-8,10-dihydroxy-2-(hydroxymethyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-1,6a,6b,9,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 650.85 g/mol, XLogP of 5.97, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4aS,6aR,6aS,6bR,8S,8aR,9R,10S,12aR,14bS)-8,10-dihydroxy-2-(hydroxymethyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-1,6a,6b,9,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 163057813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).