(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,4,7,9,11,17,33,37-nonahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one

C41H66O12 — CID 91820202

IUPAC(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,4,7,9,11,17,33,37-nonahydroxy-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)[C@H](O)CC[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/C41H66O12/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-31(42)23-38-29(3)36(47)25-41(51,53-38)26-37(48)35(46)20-19-32(43)21-33(44)22-34(45)24-39(49)52-30(4)28(2)40(27)50/h5-6,8,10-18,27-38,40,42-48,50-51H,7,9,19-26H2,1-4H3/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29+,30-,31-,32+,33+,34+,35+,36-,37+,38-,40+,41-/m0/s1
InChIKeyMPTYJKBYKQUVNK-CDUDFNLVSA-N
MW750.97 g/mol
LogP3.05
Rot. Bonds

About (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,4,7,9,11,17,33,37-nonahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one

(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,4,7,9,11,17,33,37-nonahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one (PubChem CID 91820202) has the molecular formula C41H66O12 and a molecular weight of 750.97 g/mol. Its IUPAC name is (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,4,7,9,11,17,33,37-nonahydroxy-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(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,4,7,9,11,17,33,37-nonahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one
PubChem CID91820202
Molecular FormulaC41H66O12
Molecular Weight750.97 g/mol
Exact Mass750.46
IUPAC Name(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,4,7,9,11,17,33,37-nonahydroxy-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)[C@H](O)CC[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/C41H66O12/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-31(42)23-38-29(3)36(47)25-41(51,53-38)26-37(48)35(46)20-19-32(43)21-33(44)22-34(45)24-39(49)52-30(4)28(2)40(27)50/h5-6,8,10-18,27-38,40,42-48,50-51H,7,9,19-26H2,1-4H3/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29+,30-,31-,32+,33+,34+,35+,36-,37+,38-,40+,41-/m0/s1
InChIKeyMPTYJKBYKQUVNK-CDUDFNLVSA-N
XLogP3.05
TPSA217.60 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.97
LogP ≤ 53.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,4,7,9,11,17,33,37-nonahydroxy-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 (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,4,7,9,11,17,33,37-nonahydroxy-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 (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,4,7,9,11,17,33,37-nonahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one (CID 91820202) is (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,4,7,9,11,17,33,37-nonahydroxy-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 (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,4,7,9,11,17,33,37-nonahydroxy-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 (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,4,7,9,11,17,33,37-nonahydroxy-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)[C@H](O)CC[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 (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,4,7,9,11,17,33,37-nonahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one?
The InChIKey is MPTYJKBYKQUVNK-CDUDFNLVSA-N. The full InChI is InChI=1S/C41H66O12/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-31(42)23-38-29(3)36(47)25-41(51,53-38)26-37(48)35(46)20-19-32(43)21-33(44)22-34(45)24-39(49)52-30(4)28(2)40(27)50/h5-6,8,10-18,27-38,40,42-48,50-51H,7,9,19-26H2,1-4H3/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29+,30-,31-,32+,33+,34+,35+,36-,37+,38-,40+,41-/m0/s1.
What are the key properties of (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,4,7,9,11,17,33,37-nonahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-13-one?
(1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,4,7,9,11,17,33,37-nonahydroxy-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 750.97 g/mol, XLogP of 3.05, 0 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-1,3,4,7,9,11,17,33,37-nonahydroxy-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 91820202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).