(1R,3S,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one

C41H66O11 — CID 91820210

IUPAC(1R,3S,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one
SMILESC[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)CCC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C
InChIInChI=1S/C41H66O11/c1-28-18-15-13-11-9-7-5-6-8-10-12-14-16-19-33(43)24-38-30(3)37(47)27-41(50,52-38)26-34(44)21-17-20-32(42)22-35(45)23-36(46)25-39(48)51-31(4)29(2)40(28)49/h5-6,8,10-16,18-19,28-38,40,42-47,49-50H,7,9,17,20-27H2,1-4H3/b6-5+,10-8+,13-11+,14-12+,18-15+,19-16+/t28-,29-,30+,31-,32+,33-,34-,35+,36+,37-,38-,40+,41+/m0/s1
InChIKeyNFFZEMWXQGNITJ-XZRDCBDRSA-N
MW734.97 g/mol
LogP4.08
Rot. Bonds

About (1R,3S,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one

(1R,3S,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one (PubChem CID 91820210) has the molecular formula C41H66O11 and a molecular weight of 734.97 g/mol. Its IUPAC name is (1R,3S,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one.

Molecular Properties

Compound Name(1R,3S,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one
PubChem CID91820210
Molecular FormulaC41H66O11
Molecular Weight734.97 g/mol
Exact Mass734.46
IUPAC Name(1R,3S,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one
SMILESC[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)CCC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C
InChIInChI=1S/C41H66O11/c1-28-18-15-13-11-9-7-5-6-8-10-12-14-16-19-33(43)24-38-30(3)37(47)27-41(50,52-38)26-34(44)21-17-20-32(42)22-35(45)23-36(46)25-39(48)51-31(4)29(2)40(28)49/h5-6,8,10-16,18-19,28-38,40,42-47,49-50H,7,9,17,20-27H2,1-4H3/b6-5+,10-8+,13-11+,14-12+,18-15+,19-16+/t28-,29-,30+,31-,32+,33-,34-,35+,36+,37-,38-,40+,41+/m0/s1
InChIKeyNFFZEMWXQGNITJ-XZRDCBDRSA-N
XLogP4.08
TPSA197.37 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.97
LogP ≤ 54.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze (1R,3S,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one?
The IUPAC name of (1R,3S,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one (CID 91820210) is (1R,3S,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one.
What is the SMILES notation for (1R,3S,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one?
The canonical SMILES for (1R,3S,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one is C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@H](O)C[C@@H]2O[C@](O)(C[C@@H](O)CCC[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C.
What is the InChIKey of (1R,3S,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one?
The InChIKey is NFFZEMWXQGNITJ-XZRDCBDRSA-N. The full InChI is InChI=1S/C41H66O11/c1-28-18-15-13-11-9-7-5-6-8-10-12-14-16-19-33(43)24-38-30(3)37(47)27-41(50,52-38)26-34(44)21-17-20-32(42)22-35(45)23-36(46)25-39(48)51-31(4)29(2)40(28)49/h5-6,8,10-16,18-19,28-38,40,42-47,49-50H,7,9,17,20-27H2,1-4H3/b6-5+,10-8+,13-11+,14-12+,18-15+,19-16+/t28-,29-,30+,31-,32+,33-,34-,35+,36+,37-,38-,40+,41+/m0/s1.
What are the key properties of (1R,3S,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one?
(1R,3S,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one has a molecular weight of 734.97 g/mol, XLogP of 4.08, 0 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one is sourced from PubChem (CID 91820210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).