(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

C40H54O7 — CID 44568445

IUPAC(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
SMILESCC1(C)[C@@H](OC(=O)Cc2ccc(CC(=O)O)cc2)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C40H54O7/c1-35(2)29-12-15-40(7)33(28(41)22-26-27-23-37(4,34(45)46)17-16-36(27,3)18-19-39(26,40)6)38(29,5)14-13-30(35)47-32(44)21-25-10-8-24(9-11-25)20-31(42)43/h8-11,22,27,29-30,33H,12-21,23H2,1-7H3,(H,42,43)(H,45,46)/t27-,29-,30-,33+,36+,37-,38-,39+,40+/m0/s1
InChIKeyAKNZJVAPIDWPLW-DBVANDPJSA-N
MW646.87 g/mol
LogP7.83
Rot. Bonds6

About (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (PubChem CID 44568445) has the molecular formula C40H54O7 and a molecular weight of 646.87 g/mol. Its IUPAC name is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
PubChem CID44568445
Molecular FormulaC40H54O7
Molecular Weight646.87 g/mol
Exact Mass646.39
IUPAC Name(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid
SMILESCC1(C)[C@@H](OC(=O)Cc2ccc(CC(=O)O)cc2)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C40H54O7/c1-35(2)29-12-15-40(7)33(28(41)22-26-27-23-37(4,34(45)46)17-16-36(27,3)18-19-39(26,40)6)38(29,5)14-13-30(35)47-32(44)21-25-10-8-24(9-11-25)20-31(42)43/h8-11,22,27,29-30,33H,12-21,23H2,1-7H3,(H,42,43)(H,45,46)/t27-,29-,30-,33+,36+,37-,38-,39+,40+/m0/s1
InChIKeyAKNZJVAPIDWPLW-DBVANDPJSA-N
XLogP7.83
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.87
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?
The IUPAC name of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid (CID 44568445) is (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid.
What is the SMILES notation for (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?
The canonical SMILES for (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is CC1(C)[C@@H](OC(=O)Cc2ccc(CC(=O)O)cc2)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?
The InChIKey is AKNZJVAPIDWPLW-DBVANDPJSA-N. The full InChI is InChI=1S/C40H54O7/c1-35(2)29-12-15-40(7)33(28(41)22-26-27-23-37(4,34(45)46)17-16-36(27,3)18-19-39(26,40)6)38(29,5)14-13-30(35)47-32(44)21-25-10-8-24(9-11-25)20-31(42)43/h8-11,22,27,29-30,33H,12-21,23H2,1-7H3,(H,42,43)(H,45,46)/t27-,29-,30-,33+,36+,37-,38-,39+,40+/m0/s1.
What are the key properties of (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid?
(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid has a molecular weight of 646.87 g/mol, XLogP of 7.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[2-[4-(carboxymethyl)phenyl]acetyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid is sourced from PubChem (CID 44568445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).