(4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6a-[[(E)-3-(4-hydroxyphenyl)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

C48H60O8 — CID 6444290

IUPAC(4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6a-[[(E)-3-(4-hydroxyphenyl)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
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(COC(=O)/C=C/c4ccc(O)cc4)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C48H60O8/c1-43(2)25-26-47(42(53)54)27-28-48(30-55-40(51)19-11-31-7-13-33(49)14-8-31)35(36(47)29-43)17-18-38-45(5)23-22-39(44(3,4)37(45)21-24-46(38,48)6)56-41(52)20-12-32-9-15-34(50)16-10-32/h7-17,19-20,36-39,49-50H,18,21-30H2,1-6H3,(H,53,54)/b19-11+,20-12+/t36-,37-,38+,39-,45-,46+,47-,48-/m0/s1
InChIKeyYBOIBOWMTWFCEG-MVYRAAOISA-N
MW765.00 g/mol
LogP10.15
Rot. Bonds8

About (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6a-[[(E)-3-(4-hydroxyphenyl)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

(4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6a-[[(E)-3-(4-hydroxyphenyl)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 (PubChem CID 6444290) has the molecular formula C48H60O8 and a molecular weight of 765.00 g/mol. Its IUPAC name is (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6a-[[(E)-3-(4-hydroxyphenyl)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.

Molecular Properties

Compound Name(4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6a-[[(E)-3-(4-hydroxyphenyl)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
PubChem CID6444290
Molecular FormulaC48H60O8
Molecular Weight765.00 g/mol
Exact Mass764.43
IUPAC Name(4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6a-[[(E)-3-(4-hydroxyphenyl)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
SMILESCC1(C)CC[C@]2(C(=O)O)CC[C@]3(COC(=O)/C=C/c4ccc(O)cc4)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C48H60O8/c1-43(2)25-26-47(42(53)54)27-28-48(30-55-40(51)19-11-31-7-13-33(49)14-8-31)35(36(47)29-43)17-18-38-45(5)23-22-39(44(3,4)37(45)21-24-46(38,48)6)56-41(52)20-12-32-9-15-34(50)16-10-32/h7-17,19-20,36-39,49-50H,18,21-30H2,1-6H3,(H,53,54)/b19-11+,20-12+/t36-,37-,38+,39-,45-,46+,47-,48-/m0/s1
InChIKeyYBOIBOWMTWFCEG-MVYRAAOISA-N
XLogP10.15
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.00
LogP ≤ 510.15
H-Bond Donors ≤ 53
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 (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6a-[[(E)-3-(4-hydroxyphenyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6a-[[(E)-3-(4-hydroxyphenyl)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?
The IUPAC name of (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6a-[[(E)-3-(4-hydroxyphenyl)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 6444290) is (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6a-[[(E)-3-(4-hydroxyphenyl)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.
What is the SMILES notation for (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6a-[[(E)-3-(4-hydroxyphenyl)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?
The canonical SMILES for (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6a-[[(E)-3-(4-hydroxyphenyl)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 is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(COC(=O)/C=C/c4ccc(O)cc4)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6a-[[(E)-3-(4-hydroxyphenyl)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?
The InChIKey is YBOIBOWMTWFCEG-MVYRAAOISA-N. The full InChI is InChI=1S/C48H60O8/c1-43(2)25-26-47(42(53)54)27-28-48(30-55-40(51)19-11-31-7-13-33(49)14-8-31)35(36(47)29-43)17-18-38-45(5)23-22-39(44(3,4)37(45)21-24-46(38,48)6)56-41(52)20-12-32-9-15-34(50)16-10-32/h7-17,19-20,36-39,49-50H,18,21-30H2,1-6H3,(H,53,54)/b19-11+,20-12+/t36-,37-,38+,39-,45-,46+,47-,48-/m0/s1.
What are the key properties of (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6a-[[(E)-3-(4-hydroxyphenyl)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?
(4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6a-[[(E)-3-(4-hydroxyphenyl)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 has a molecular weight of 765.00 g/mol, XLogP of 10.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-6a-[[(E)-3-(4-hydroxyphenyl)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 is sourced from PubChem (CID 6444290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).