(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

C43H55NO9 — CID 10312647

IUPAC(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
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(COC(=O)/C=C/c4cc(O)ccc4NC(=O)/C=C/C(=O)O)C(=CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C43H55NO9/c1-38(2)19-20-42(37(51)52)21-22-43(25-53-36(50)14-7-26-23-27(45)8-10-30(26)44-34(47)12-13-35(48)49)28(29(42)24-38)9-11-32-40(5)17-16-33(46)39(3,4)31(40)15-18-41(32,43)6/h7-10,12-14,23,29,31-32,45H,11,15-22,24-25H2,1-6H3,(H,44,47)(H,48,49)(H,51,52)/b13-12+,14-7+/t29?,31?,32?,40-,41+,42-,43-/m0/s1
InChIKeyNZCHLXQRTYIWRL-KRYAHLLNSA-N
MW729.91 g/mol
LogP7.96
Rot. Bonds8

About (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

(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 (PubChem CID 10312647) has the molecular formula C43H55NO9 and a molecular weight of 729.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10312647
Molecular FormulaC43H55NO9
Molecular Weight729.91 g/mol
Exact Mass729.39
IUPAC Name(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
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(COC(=O)/C=C/c4cc(O)ccc4NC(=O)/C=C/C(=O)O)C(=CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C43H55NO9/c1-38(2)19-20-42(37(51)52)21-22-43(25-53-36(50)14-7-26-23-27(45)8-10-30(26)44-34(47)12-13-35(48)49)28(29(42)24-38)9-11-32-40(5)17-16-33(46)39(3,4)31(40)15-18-41(32,43)6/h7-10,12-14,23,29,31-32,45H,11,15-22,24-25H2,1-6H3,(H,44,47)(H,48,49)(H,51,52)/b13-12+,14-7+/t29?,31?,32?,40-,41+,42-,43-/m0/s1
InChIKeyNZCHLXQRTYIWRL-KRYAHLLNSA-N
XLogP7.96
TPSA167.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.91
LogP ≤ 57.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
(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,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
(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
methyl (4aS,6aR,6aR,6bR,12aR)-6a-(hydroxymethyl)-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-carboxylate
CID 10576857
(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,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
(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
(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
(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,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
(4aS,6aR,6aR,6bR,12aS)-6a-(hydroxymethyl)-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 10789992

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(COC(=O)/C=C/c4cc(O)ccc4NC(=O)/C=C/C(=O)O)C(=CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C2C1.
What is the InChIKey of (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?
The InChIKey is NZCHLXQRTYIWRL-KRYAHLLNSA-N. The full InChI is InChI=1S/C43H55NO9/c1-38(2)19-20-42(37(51)52)21-22-43(25-53-36(50)14-7-26-23-27(45)8-10-30(26)44-34(47)12-13-35(48)49)28(29(42)24-38)9-11-32-40(5)17-16-33(46)39(3,4)31(40)15-18-41(32,43)6/h7-10,12-14,23,29,31-32,45H,11,15-22,24-25H2,1-6H3,(H,44,47)(H,48,49)(H,51,52)/b13-12+,14-7+/t29?,31?,32?,40-,41+,42-,43-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 729.91 g/mol, XLogP of 7.96, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10312647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).