(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

C37H52O4 — CID 73334637

IUPAC(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
SMILESCC1(C)CC[C@]2(C(=O)O)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@H](OC(=O)c6ccccc6)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C37H52O4/c1-32(2)21-22-37(31(39)40)20-15-27-35(6)17-13-25-33(3,4)29(41-30(38)24-11-9-8-10-12-24)16-19-34(25,5)26(35)14-18-36(27,7)28(37)23-32/h8-12,15,25-26,28-29H,13-14,16-23H2,1-7H3,(H,39,40)/t25-,26+,28-,29+,34-,35+,36+,37+/m0/s1
InChIKeyQYWKCYVKAQRZPN-FHIPATNBSA-N
MW560.82 g/mol
LogP9.10
Rot. Bonds3

About (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

(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 (PubChem CID 73334637) has the molecular formula C37H52O4 and a molecular weight of 560.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID73334637
Molecular FormulaC37H52O4
Molecular Weight560.82 g/mol
Exact Mass560.39
IUPAC Name(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
SMILESCC1(C)CC[C@]2(C(=O)O)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@H](OC(=O)c6ccccc6)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C37H52O4/c1-32(2)21-22-37(31(39)40)20-15-27-35(6)17-13-25-33(3,4)29(41-30(38)24-11-9-8-10-12-24)16-19-34(25,5)26(35)14-18-36(27,7)28(37)23-32/h8-12,15,25-26,28-29H,13-14,16-23H2,1-7H3,(H,39,40)/t25-,26+,28-,29+,34-,35+,36+,37+/m0/s1
InChIKeyQYWKCYVKAQRZPN-FHIPATNBSA-N
XLogP9.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.82
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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,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
(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
[(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
[(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
[(4aS,6aS,6bR,8aR,10S,12aR,14aS,14bR)-10-acetyloxy-2,2,6b,9,9,12a,14a-heptamethyl-1,3,4,5,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydropicen-4a-yl]methyl acetate
CID 11944615
(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
(3S,4aR,6aR,6aS,8aR,12aR,14aS,14bR)-3-methoxy-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicene
CID 162869753
[(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-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] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 11284754
disodium;(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-(2-carboxylatobenzoyl)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-carboxylate
CID 138454806
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CC[C@]2(C(=O)O)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@H](OC(=O)c6ccccc6)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is QYWKCYVKAQRZPN-FHIPATNBSA-N. The full InChI is InChI=1S/C37H52O4/c1-32(2)21-22-37(31(39)40)20-15-27-35(6)17-13-25-33(3,4)29(41-30(38)24-11-9-8-10-12-24)16-19-34(25,5)26(35)14-18-36(27,7)28(37)23-32/h8-12,15,25-26,28-29H,13-14,16-23H2,1-7H3,(H,39,40)/t25-,26+,28-,29+,34-,35+,36+,37+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 560.82 g/mol, XLogP of 9.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 73334637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).