(4aS,6aR,6aR,6bR,12aR)-2,2,6b,9,9,12a-hexamethyl-10-oxo-6a-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid

C39H50O5 — CID 10531607

IUPAC(4aS,6aR,6aR,6bR,12aR)-2,2,6b,9,9,12a-hexamethyl-10-oxo-6a-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(COC(=O)/C=C/c4ccccc4)C(=CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C39H50O5/c1-34(2)20-21-38(33(42)43)22-23-39(25-44-32(41)15-12-26-10-8-7-9-11-26)27(28(38)24-34)13-14-30-36(5)18-17-31(40)35(3,4)29(36)16-19-37(30,39)6/h7-13,15,17-18,28-30H,14,16,19-25H2,1-6H3,(H,42,43)/b15-12+/t28?,29?,30-,36+,37-,38+,39+/m1/s1
InChIKeyBDGGNSPBWRNHLD-YZPZNOPPSA-N
MW598.82 g/mol
LogP8.45
Rot. Bonds5

About (4aS,6aR,6aR,6bR,12aR)-2,2,6b,9,9,12a-hexamethyl-10-oxo-6a-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid

(4aS,6aR,6aR,6bR,12aR)-2,2,6b,9,9,12a-hexamethyl-10-oxo-6a-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid (PubChem CID 10531607) has the molecular formula C39H50O5 and a molecular weight of 598.82 g/mol. Its IUPAC name is (4aS,6aR,6aR,6bR,12aR)-2,2,6b,9,9,12a-hexamethyl-10-oxo-6a-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,6aR,6aR,6bR,12aR)-2,2,6b,9,9,12a-hexamethyl-10-oxo-6a-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid
PubChem CID10531607
Molecular FormulaC39H50O5
Molecular Weight598.82 g/mol
Exact Mass598.37
IUPAC Name(4aS,6aR,6aR,6bR,12aR)-2,2,6b,9,9,12a-hexamethyl-10-oxo-6a-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(COC(=O)/C=C/c4ccccc4)C(=CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C39H50O5/c1-34(2)20-21-38(33(42)43)22-23-39(25-44-32(41)15-12-26-10-8-7-9-11-26)27(28(38)24-34)13-14-30-36(5)18-17-31(40)35(3,4)29(36)16-19-37(30,39)6/h7-13,15,17-18,28-30H,14,16,19-25H2,1-6H3,(H,42,43)/b15-12+/t28?,29?,30-,36+,37-,38+,39+/m1/s1
InChIKeyBDGGNSPBWRNHLD-YZPZNOPPSA-N
XLogP8.45
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.82
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4aS,6aR,6aR,6bR,12aR)-2,2,6b,9,9,12a-hexamethyl-10-oxo-6a-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid with MolForge

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Related Compounds

(4aS,6aR,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dibenzhydryloxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 10653488
(4aS,6aR,6aR,6bR,8aS,10S,12aR,14bS)-10-hydroxy-6a-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162944613
(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
(6bR,12aR)-6a-[2-[(E)-3-(3,4-dimethylphenyl)prop-2-enoyl]oxyethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 54416904
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR)-10-hydroxy-9-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162976961
(4aS,6aR,6bR,12aR)-6a-[[(E)-3-[2-[[(E)-3-carboxyprop-2-enoyl]amino]-5-hydroxyphenyl]prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 10312647
(4aS,6aR,6aR,6bR,10S,12aR)-6a-(acetyloxymethyl)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 10649497
(4aS,6aR,6aS,6bR,8aR,10E,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(E)-3-phenylprop-2-enoyl]oxyimino-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 171360721
(1R,2S,4aR,6aS,6aS,6bS,8aS,10R,12aS,14bR)-10-hydroxy-6a-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 154827935
(4'aS,6'aR,6'bR,12'aR,14'bS)-2',2',6'b,9',9',12'a-hexamethyl-6'a-(3-oxopropanoyloxymethyl)spiro[1,3-dioxolane-2,10'-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene]-4'a-carboxylic acid
CID 58867985
(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
(4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-10-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 11114870

Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aR,6bR,12aR)-2,2,6b,9,9,12a-hexamethyl-10-oxo-6a-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid?
The IUPAC name of (4aS,6aR,6aR,6bR,12aR)-2,2,6b,9,9,12a-hexamethyl-10-oxo-6a-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid (CID 10531607) is (4aS,6aR,6aR,6bR,12aR)-2,2,6b,9,9,12a-hexamethyl-10-oxo-6a-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid.
What is the SMILES notation for (4aS,6aR,6aR,6bR,12aR)-2,2,6b,9,9,12a-hexamethyl-10-oxo-6a-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid?
The canonical SMILES for (4aS,6aR,6aR,6bR,12aR)-2,2,6b,9,9,12a-hexamethyl-10-oxo-6a-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(COC(=O)/C=C/c4ccccc4)C(=CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)C5CC[C@]43C)C2C1.
What is the InChIKey of (4aS,6aR,6aR,6bR,12aR)-2,2,6b,9,9,12a-hexamethyl-10-oxo-6a-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid?
The InChIKey is BDGGNSPBWRNHLD-YZPZNOPPSA-N. The full InChI is InChI=1S/C39H50O5/c1-34(2)20-21-38(33(42)43)22-23-39(25-44-32(41)15-12-26-10-8-7-9-11-26)27(28(38)24-34)13-14-30-36(5)18-17-31(40)35(3,4)29(36)16-19-37(30,39)6/h7-13,15,17-18,28-30H,14,16,19-25H2,1-6H3,(H,42,43)/b15-12+/t28?,29?,30-,36+,37-,38+,39+/m1/s1.
What are the key properties of (4aS,6aR,6aR,6bR,12aR)-2,2,6b,9,9,12a-hexamethyl-10-oxo-6a-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid?
(4aS,6aR,6aR,6bR,12aR)-2,2,6b,9,9,12a-hexamethyl-10-oxo-6a-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid has a molecular weight of 598.82 g/mol, XLogP of 8.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6aR,6bR,12aR)-2,2,6b,9,9,12a-hexamethyl-10-oxo-6a-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4,5,6,6a,7,8,8a,13,14b-decahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 10531607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).