10-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6a,6b,9,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid

C38H52O6 — CID 75049589

IUPAC10-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6a,6b,9,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid
SMILESCC1(C(=O)O)CCC2CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C=Cc6ccc(O)c(O)c6)C(C)(C)C5CCC43C)C2C1
InChIInChI=1S/C38H52O6/c1-34(2)29-15-20-38(6)30(11-9-26-25-22-35(3,33(42)43)17-13-24(25)14-19-37(26,38)5)36(29,4)18-16-31(34)44-32(41)12-8-23-7-10-27(39)28(40)21-23/h7-10,12,21,24-25,29-31,39-40H,11,13-20,22H2,1-6H3,(H,42,43)
InChIKeyYXGXPJKLXCGTGN-UHFFFAOYSA-N
MW604.83 g/mol
LogP8.52
Rot. Bonds4

About 10-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6a,6b,9,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid

10-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6a,6b,9,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid (PubChem CID 75049589) has the molecular formula C38H52O6 and a molecular weight of 604.83 g/mol. Its IUPAC name is 10-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6a,6b,9,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid.

Molecular Properties

Compound Name10-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6a,6b,9,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid
PubChem CID75049589
Molecular FormulaC38H52O6
Molecular Weight604.83 g/mol
Exact Mass604.38
IUPAC Name10-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6a,6b,9,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid
SMILESCC1(C(=O)O)CCC2CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C=Cc6ccc(O)c(O)c6)C(C)(C)C5CCC43C)C2C1
InChIInChI=1S/C38H52O6/c1-34(2)29-15-20-38(6)30(11-9-26-25-22-35(3,33(42)43)17-13-24(25)14-19-37(26,38)5)36(29,4)18-16-31(34)44-32(41)12-8-23-7-10-27(39)28(40)21-23/h7-10,12,21,24-25,29-31,39-40H,11,13-20,22H2,1-6H3,(H,42,43)
InChIKeyYXGXPJKLXCGTGN-UHFFFAOYSA-N
XLogP8.52
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.83
LogP ≤ 58.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 10-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6a,6b,9,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 163028976
[(3S,4aS,6aR,6bS,12aR,14aS,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 73294701
[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 102147414
[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162974168
[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-formyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162994103
[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-(acetyloxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162951759
10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
CID 74342503
[(3S,4aR,6aR,6bS,11S,12R,12aR,14aR,14bR)-11-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 73294704
(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 100982252
[(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 163050356
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(E)-3-phenylprop-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 24813825
(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

Frequently Asked Questions

What is the IUPAC name of 10-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6a,6b,9,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid?
The IUPAC name of 10-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6a,6b,9,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid (CID 75049589) is 10-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6a,6b,9,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid.
What is the SMILES notation for 10-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6a,6b,9,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid?
The canonical SMILES for 10-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6a,6b,9,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid is CC1(C(=O)O)CCC2CCC3(C)C(=CCC4C5(C)CCC(OC(=O)C=Cc6ccc(O)c(O)c6)C(C)(C)C5CCC43C)C2C1.
What is the InChIKey of 10-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6a,6b,9,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid?
The InChIKey is YXGXPJKLXCGTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52O6/c1-34(2)29-15-20-38(6)30(11-9-26-25-22-35(3,33(42)43)17-13-24(25)14-19-37(26,38)5)36(29,4)18-16-31(34)44-32(41)12-8-23-7-10-27(39)28(40)21-23/h7-10,12,21,24-25,29-31,39-40H,11,13-20,22H2,1-6H3,(H,42,43).
What are the key properties of 10-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6a,6b,9,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid?
10-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6a,6b,9,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid has a molecular weight of 604.83 g/mol, XLogP of 8.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-2,6a,6b,9,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 75049589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).