(4aS,6aS,6bR,8aS,12aR,14aS,14bS)-12-hydroxy-10-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid

C37H52O6 — CID 101428649

IUPAC(4aS,6aS,6bR,8aS,12aR,14aS,14bS)-12-hydroxy-10-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC=C3[C@]4(C)CC[C@H]5C(C)(C)C(OC(=O)c6ccc(O)cc6)CC(O)[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C37H52O6/c1-32(2)18-19-37(31(41)42)17-14-25-34(5)15-12-24-33(3,4)29(43-30(40)22-8-10-23(38)11-9-22)20-28(39)36(24,7)26(34)13-16-35(25,6)27(37)21-32/h8-11,14,24,26-29,38-39H,12-13,15-21H2,1-7H3,(H,41,42)/t24-,26-,27-,28?,29?,34-,35+,36-,37+/m0/s1
InChIKeyVGODRAUARQJBJM-SQZDRKIGSA-N
MW592.82 g/mol
LogP7.77
Rot. Bonds3

About (4aS,6aS,6bR,8aS,12aR,14aS,14bS)-12-hydroxy-10-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid

(4aS,6aS,6bR,8aS,12aR,14aS,14bS)-12-hydroxy-10-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 101428649) has the molecular formula C37H52O6 and a molecular weight of 592.82 g/mol. Its IUPAC name is (4aS,6aS,6bR,8aS,12aR,14aS,14bS)-12-hydroxy-10-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,6aS,6bR,8aS,12aR,14aS,14bS)-12-hydroxy-10-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID101428649
Molecular FormulaC37H52O6
Molecular Weight592.82 g/mol
Exact Mass592.38
IUPAC Name(4aS,6aS,6bR,8aS,12aR,14aS,14bS)-12-hydroxy-10-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC=C3[C@]4(C)CC[C@H]5C(C)(C)C(OC(=O)c6ccc(O)cc6)CC(O)[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C37H52O6/c1-32(2)18-19-37(31(41)42)17-14-25-34(5)15-12-24-33(3,4)29(43-30(40)22-8-10-23(38)11-9-22)20-28(39)36(24,7)26(34)13-16-35(25,6)27(37)21-32/h8-11,14,24,26-29,38-39H,12-13,15-21H2,1-7H3,(H,41,42)/t24-,26-,27-,28?,29?,34-,35+,36-,37+/m0/s1
InChIKeyVGODRAUARQJBJM-SQZDRKIGSA-N
XLogP7.77
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.82
LogP ≤ 57.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aS,6aS,6bR,8aS,12aR,14aS,14bS)-12-hydroxy-10-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid with MolForge

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Related Compounds

(4aS,6aS,6bR,8aS,10S,12R,12aR,14aS,14bS)-12-hydroxy-10-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
CID 3081903
(4aS,6aR,6bR,8aR,10S,11R,12aR,14aS)-10-hydroxy-11-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
CID 10257884
(4aS,6aS,6bR,10S,12R,12aR,14aS)-10,12-dihydroxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
CID 10322601
10,11-bis[(4-hydroxybenzoyl)oxy]-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
CID 75051919
(4aS,6aR,6bR,8aR,10R,12aR,14aS,14bS)-10-benzoyloxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid
CID 73334637
[(3R,4aS,6aS,6aR,8aS,12aS,14aS,14bS)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate
CID 154827958
9-hydroxy-6-(4-hydroxybenzoyl)oxy-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]chrysene-3a-carboxylic acid
CID 162919756
[(3S,4aR,6aR,6aS,8aS,12aS,14aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate
CID 162945376
(1,5,5-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-hydroxybenzoate
CID 3317928
(4aS,6aS,6bR,10R,11R,12aR)-10-benzoyloxy-11-hydroxy-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 171337441
(4aS,6aR,6bS,10S,12aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,14b-dodecahydropicene-4a-carboxylic acid
CID 22297572
(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

Frequently Asked Questions

What is the IUPAC name of (4aS,6aS,6bR,8aS,12aR,14aS,14bS)-12-hydroxy-10-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid?
The IUPAC name of (4aS,6aS,6bR,8aS,12aR,14aS,14bS)-12-hydroxy-10-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid (CID 101428649) is (4aS,6aS,6bR,8aS,12aR,14aS,14bS)-12-hydroxy-10-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid.
What is the SMILES notation for (4aS,6aS,6bR,8aS,12aR,14aS,14bS)-12-hydroxy-10-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid?
The canonical SMILES for (4aS,6aS,6bR,8aS,12aR,14aS,14bS)-12-hydroxy-10-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC=C3[C@]4(C)CC[C@H]5C(C)(C)C(OC(=O)c6ccc(O)cc6)CC(O)[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1.
What is the InChIKey of (4aS,6aS,6bR,8aS,12aR,14aS,14bS)-12-hydroxy-10-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid?
The InChIKey is VGODRAUARQJBJM-SQZDRKIGSA-N. The full InChI is InChI=1S/C37H52O6/c1-32(2)18-19-37(31(41)42)17-14-25-34(5)15-12-24-33(3,4)29(43-30(40)22-8-10-23(38)11-9-22)20-28(39)36(24,7)26(34)13-16-35(25,6)27(37)21-32/h8-11,14,24,26-29,38-39H,12-13,15-21H2,1-7H3,(H,41,42)/t24-,26-,27-,28?,29?,34-,35+,36-,37+/m0/s1.
What are the key properties of (4aS,6aS,6bR,8aS,12aR,14aS,14bS)-12-hydroxy-10-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid?
(4aS,6aS,6bR,8aS,12aR,14aS,14bS)-12-hydroxy-10-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 592.82 g/mol, XLogP of 7.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aS,6bR,8aS,12aR,14aS,14bS)-12-hydroxy-10-(4-hydroxybenzoyl)oxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 101428649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).