(4aS,6aR,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dihydroxyphenyl)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

C39H52O7 — CID 6450144

IUPAC(4aS,6aR,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dihydroxyphenyl)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/c4ccc(O)c(O)c4)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C39H52O7/c1-34(2)17-18-38(33(44)45)19-20-39(23-46-32(43)12-8-24-7-10-27(40)28(41)21-24)25(26(38)22-34)9-11-30-36(5)15-14-31(42)35(3,4)29(36)13-16-37(30,39)6/h7-10,12,21,26,29-30,40-41H,11,13-20,22-23H2,1-6H3,(H,44,45)/b12-8+/t26-,29-,30+,36-,37+,38-,39-/m0/s1
InChIKeyRHAKBYCTYSBWIE-QWZNMBRFSA-N
MW632.84 g/mol
LogP8.09
Rot. Bonds5

About (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dihydroxyphenyl)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,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dihydroxyphenyl)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 6450144) has the molecular formula C39H52O7 and a molecular weight of 632.84 g/mol. Its IUPAC name is (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dihydroxyphenyl)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,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dihydroxyphenyl)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 CID6450144
Molecular FormulaC39H52O7
Molecular Weight632.84 g/mol
Exact Mass632.37
IUPAC Name(4aS,6aR,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dihydroxyphenyl)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/c4ccc(O)c(O)c4)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C39H52O7/c1-34(2)17-18-38(33(44)45)19-20-39(23-46-32(43)12-8-24-7-10-27(40)28(41)21-24)25(26(38)22-34)9-11-30-36(5)15-14-31(42)35(3,4)29(36)13-16-37(30,39)6/h7-10,12,21,26,29-30,40-41H,11,13-20,22-23H2,1-6H3,(H,44,45)/b12-8+/t26-,29-,30+,36-,37+,38-,39-/m0/s1
InChIKeyRHAKBYCTYSBWIE-QWZNMBRFSA-N
XLogP8.09
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.84
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dihydroxyphenyl)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,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dihydroxyphenyl)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 6450144) is (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dihydroxyphenyl)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,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dihydroxyphenyl)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,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dihydroxyphenyl)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/c4ccc(O)c(O)c4)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dihydroxyphenyl)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 RHAKBYCTYSBWIE-QWZNMBRFSA-N. The full InChI is InChI=1S/C39H52O7/c1-34(2)17-18-38(33(44)45)19-20-39(23-46-32(43)12-8-24-7-10-27(40)28(41)21-24)25(26(38)22-34)9-11-30-36(5)15-14-31(42)35(3,4)29(36)13-16-37(30,39)6/h7-10,12,21,26,29-30,40-41H,11,13-20,22-23H2,1-6H3,(H,44,45)/b12-8+/t26-,29-,30+,36-,37+,38-,39-/m0/s1.
What are the key properties of (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dihydroxyphenyl)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,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dihydroxyphenyl)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 632.84 g/mol, XLogP of 8.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-(3,4-dihydroxyphenyl)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 6450144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).