(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,5,6,9,11,17,37-octahydroxy-33-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

C42H64O14 — CID 59326345

About (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,5,6,9,11,17,37-octahydroxy-33-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,5,6,9,11,17,37-octahydroxy-33-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (PubChem CID 59326345) has the molecular formula C42H64O14 and a molecular weight of 792.96 g/mol. Its IUPAC name is (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,5,6,9,11,17,37-octahydroxy-33-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid.

Molecular Properties

• Compound Name: (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,5,6,9,11,17,37-octahydroxy-33-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
• PubChem CID: 59326345
• Molecular Formula: C42H64O14
• Molecular Weight: 792.96 g/mol
• Exact Mass: 792.43
• IUPAC Name: (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,5,6,9,11,17,37-octahydroxy-33-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
• SMILES: CO[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C1)O2
• InChI: InChI=1S/C42H64O14/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-33(54-4)24-37-39(41(51)52)36(48)26-42(53,56-37)25-32(45)22-35(47)34(46)20-19-30(43)21-31(44)23-38(49)55-29(3)28(2)40(27)50/h5-18,27-37,39-40,43-48,50,53H,19-26H2,1-4H3,(H,51,52)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27?,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39+,40+,42+/m0/s1
• InChIKey: PFVUQLGVPLNNTL-OAMKNVLSSA-N
• XLogP: 2.55
• TPSA: 243.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.96
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,5,6,9,11,17,37-octahydroxy-33-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

The IUPAC name of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,5,6,9,11,17,37-octahydroxy-33-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (CID 59326345) is (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,5,6,9,11,17,37-octahydroxy-33-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid.

What is the SMILES notation for (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,5,6,9,11,17,37-octahydroxy-33-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

The canonical SMILES for (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,5,6,9,11,17,37-octahydroxy-33-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid is CO[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@@H](C(=O)O)[C@H](C1)O2.

What is the InChIKey of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,5,6,9,11,17,37-octahydroxy-33-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

The InChIKey is PFVUQLGVPLNNTL-OAMKNVLSSA-N. The full InChI is InChI=1S/C42H64O14/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-33(54-4)24-37-39(41(51)52)36(48)26-42(53,56-37)25-32(45)22-35(47)34(46)20-19-30(43)21-31(44)23-38(49)55-29(3)28(2)40(27)50/h5-18,27-37,39-40,43-48,50,53H,19-26H2,1-4H3,(H,51,52)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27?,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39+,40+,42+/m0/s1.

What are the key properties of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,5,6,9,11,17,37-octahydroxy-33-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?

(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,5,6,9,11,17,37-octahydroxy-33-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid has a molecular weight of 792.96 g/mol, XLogP of 2.55, 2 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,5,6,9,11,17,37-octahydroxy-33-methoxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid is sourced from PubChem (CID 59326345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).