(1R,2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bS)-1,10-dihydroxy-9-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C40H56O8 — CID 102272814

IUPAC(1R,2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bS)-1,10-dihydroxy-9-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILESCOc1ccc(/C=C/C(=O)OC[C@@]2(C)C(O)CC[C@@]3(C)[C@H]2CC[C@]2(C)[C@@H]3CC=C3[C@H]4[C@](C(=O)O)(CC[C@@H](C)[C@@]4(C)O)CC[C@]32C)cc1O
InChIInChI=1S/C40H56O8/c1-24-14-19-40(34(44)45)21-20-37(4)26(33(40)39(24,6)46)10-12-30-35(2)17-16-31(42)36(3,29(35)15-18-38(30,37)5)23-48-32(43)13-9-25-8-11-28(47-7)27(41)22-25/h8-11,13,22,24,29-31,33,41-42,46H,12,14-21,23H2,1-7H3,(H,44,45)/b13-9+/t24-,29-,30-,31?,33-,35+,36-,37-,38-,39-,40+/m1/s1
InChIKeyBNUMRHGTAGOIBU-DGHOXRBGSA-N
MW664.88 g/mol
LogP7.16
Rot. Bonds6

About (1R,2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bS)-1,10-dihydroxy-9-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

(1R,2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bS)-1,10-dihydroxy-9-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 102272814) has the molecular formula C40H56O8 and a molecular weight of 664.88 g/mol. Its IUPAC name is (1R,2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bS)-1,10-dihydroxy-9-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bS)-1,10-dihydroxy-9-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID102272814
Molecular FormulaC40H56O8
Molecular Weight664.88 g/mol
Exact Mass664.40
IUPAC Name(1R,2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bS)-1,10-dihydroxy-9-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILESCOc1ccc(/C=C/C(=O)OC[C@@]2(C)C(O)CC[C@@]3(C)[C@H]2CC[C@]2(C)[C@@H]3CC=C3[C@H]4[C@](C(=O)O)(CC[C@@H](C)[C@@]4(C)O)CC[C@]32C)cc1O
InChIInChI=1S/C40H56O8/c1-24-14-19-40(34(44)45)21-20-37(4)26(33(40)39(24,6)46)10-12-30-35(2)17-16-31(42)36(3,29(35)15-18-38(30,37)5)23-48-32(43)13-9-25-8-11-28(47-7)27(41)22-25/h8-11,13,22,24,29-31,33,41-42,46H,12,14-21,23H2,1-7H3,(H,44,45)/b13-9+/t24-,29-,30-,31?,33-,35+,36-,37-,38-,39-,40+/m1/s1
InChIKeyBNUMRHGTAGOIBU-DGHOXRBGSA-N
XLogP7.16
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.88
LogP ≤ 57.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bS)-1,10-dihydroxy-9-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid with MolForge

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Related Compounds

(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
10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 131752884
(1R,2R,4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 93326870
(1R,2S,4aS,6aR,6aS,6bS,8aS,10S,12aS,14bR)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162954304
1,10-dihydroxy-9-(hydroxymethyl)-9-methoxycarbonyl-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162963114
(3R,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
CID 91145344
(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
(1S,2R,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-10,11-dihydroxy-9-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 102157222
(1R,2R,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 14055737
(1R,4aS,6aR,6aS,6bR,8aR,9R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 138113891
(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,11S,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 175569204
(1R,2R,4aS,6aR,6aS,6bR,8aS,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 95223073

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bS)-1,10-dihydroxy-9-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The IUPAC name of (1R,2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bS)-1,10-dihydroxy-9-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 102272814) is (1R,2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bS)-1,10-dihydroxy-9-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.
What is the SMILES notation for (1R,2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bS)-1,10-dihydroxy-9-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The canonical SMILES for (1R,2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bS)-1,10-dihydroxy-9-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is COc1ccc(/C=C/C(=O)OC[C@@]2(C)C(O)CC[C@@]3(C)[C@H]2CC[C@]2(C)[C@@H]3CC=C3[C@H]4[C@](C(=O)O)(CC[C@@H](C)[C@@]4(C)O)CC[C@]32C)cc1O.
What is the InChIKey of (1R,2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bS)-1,10-dihydroxy-9-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
The InChIKey is BNUMRHGTAGOIBU-DGHOXRBGSA-N. The full InChI is InChI=1S/C40H56O8/c1-24-14-19-40(34(44)45)21-20-37(4)26(33(40)39(24,6)46)10-12-30-35(2)17-16-31(42)36(3,29(35)15-18-38(30,37)5)23-48-32(43)13-9-25-8-11-28(47-7)27(41)22-25/h8-11,13,22,24,29-31,33,41-42,46H,12,14-21,23H2,1-7H3,(H,44,45)/b13-9+/t24-,29-,30-,31?,33-,35+,36-,37-,38-,39-,40+/m1/s1.
What are the key properties of (1R,2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bS)-1,10-dihydroxy-9-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?
(1R,2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bS)-1,10-dihydroxy-9-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 664.88 g/mol, XLogP of 7.16, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bS)-1,10-dihydroxy-9-[[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 102272814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).