(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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

C39H54O7 — CID 14335955

IUPAC(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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
SMILESC[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIInChI=1S/C39H54O7/c1-23-16-19-39(33(43)44)21-20-36(5)26(31(39)38(23,7)45)13-14-29-35(4)22-27(41)32(34(2,3)28(35)17-18-37(29,36)6)46-30(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,23,27-29,31-32,40-41,45H,14,16-22H2,1-7H3,(H,43,44)/b15-10+/t23-,27-,28+,29-,31-,32+,35+,36-,37-,38-,39+/m1/s1
InChIKeyBZORLJPADUHVJE-QWBBESJSSA-N
MW634.85 g/mol
LogP7.15
Rot. Bonds4

About (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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

(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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 (PubChem CID 14335955) has the molecular formula C39H54O7 and a molecular weight of 634.85 g/mol. Its IUPAC name is (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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.

Molecular Properties

Compound Name(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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
PubChem CID14335955
Molecular FormulaC39H54O7
Molecular Weight634.85 g/mol
Exact Mass634.39
IUPAC Name(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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
SMILESC[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIInChI=1S/C39H54O7/c1-23-16-19-39(33(43)44)21-20-36(5)26(31(39)38(23,7)45)13-14-29-35(4)22-27(41)32(34(2,3)28(35)17-18-37(29,36)6)46-30(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,23,27-29,31-32,40-41,45H,14,16-22H2,1-7H3,(H,43,44)/b15-10+/t23-,27-,28+,29-,31-,32+,35+,36-,37-,38-,39+/m1/s1
InChIKeyBZORLJPADUHVJE-QWBBESJSSA-N
XLogP7.15
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.85
LogP ≤ 57.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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?
The IUPAC name of (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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 14335955) is (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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.
What is the SMILES notation for (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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?
The canonical SMILES for (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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 is C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O.
What is the InChIKey of (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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?
The InChIKey is BZORLJPADUHVJE-QWBBESJSSA-N. The full InChI is InChI=1S/C39H54O7/c1-23-16-19-39(33(43)44)21-20-36(5)26(31(39)38(23,7)45)13-14-29-35(4)22-27(41)32(34(2,3)28(35)17-18-37(29,36)6)46-30(42)15-10-24-8-11-25(40)12-9-24/h8-13,15,23,27-29,31-32,40-41,45H,14,16-22H2,1-7H3,(H,43,44)/b15-10+/t23-,27-,28+,29-,31-,32+,35+,36-,37-,38-,39+/m1/s1.
What are the key properties of (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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?
(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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 has a molecular weight of 634.85 g/mol, XLogP of 7.15, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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 is sourced from PubChem (CID 14335955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).