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

C39H54O5 — CID 163088902

About (1R,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-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,8aS,10S,12aR,14bR)-10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (PubChem CID 163088902) has the molecular formula C39H54O5 and a molecular weight of 602.86 g/mol. Its IUPAC name is (1R,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-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,8aS,10S,12aR,14bR)-10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 163088902
• Molecular Formula: C39H54O5
• Molecular Weight: 602.86 g/mol
• Exact Mass: 602.40
• IUPAC Name: (1R,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-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](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C=Cc6ccc(O)cc6)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C39H54O5/c1-24-16-21-39(34(42)43)23-22-37(6)28(33(39)25(24)2)13-14-30-36(5)19-18-31(35(3,4)29(36)17-20-38(30,37)7)44-32(41)15-10-26-8-11-27(40)12-9-26/h8-13,15,24-25,29-31,33,40H,14,16-23H2,1-7H3,(H,42,43)/t24-,25-,29-,30-,31+,33-,36+,37-,38-,39+/m1/s1
• InChIKey: ZOXDAGKKDOEJBW-BGMLYWCXSA-N
• XLogP: 9.06
• TPSA: 83.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.86
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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,8aS,10S,12aR,14bR)-10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-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,8aS,10S,12aR,14bR)-10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (CID 163088902) is (1R,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-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,8aS,10S,12aR,14bR)-10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-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,8aS,10S,12aR,14bR)-10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-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](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)C=Cc6ccc(O)cc6)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12.

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

The InChIKey is ZOXDAGKKDOEJBW-BGMLYWCXSA-N. The full InChI is InChI=1S/C39H54O5/c1-24-16-21-39(34(42)43)23-22-37(6)28(33(39)25(24)2)13-14-30-36(5)19-18-31(35(3,4)29(36)17-20-38(30,37)7)44-32(41)15-10-26-8-11-27(40)12-9-26/h8-13,15,24-25,29-31,33,40H,14,16-23H2,1-7H3,(H,42,43)/t24-,25-,29-,30-,31+,33-,36+,37-,38-,39+/m1/s1.

What are the key properties of (1R,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-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,8aS,10S,12aR,14bR)-10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-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 602.86 g/mol, XLogP of 9.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1,2,6a,6b,9,9,12a-heptamethyl-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 163088902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).