(3Z,5Z,7Z,9Z,11Z,16R,18S,20S,22S,24S,26R,28S,30S,32S,35S,36S)-16,18,20,22,24,26,28,30,32-nonahydroxy-35-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one

C39H64O11 — CID 162865717

IUPAC(3Z,5Z,7Z,9Z,11Z,16R,18S,20S,22S,24S,26R,28S,30S,32S,35S,36S)-16,18,20,22,24,26,28,30,32-nonahydroxy-35-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one
SMILESCC(C)[C@@H]1OC(=O)/C=C\C=C/C=C\C=C/C=C\C=CC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC[C@@H]1C
InChIInChI=1S/C39H64O11/c1-27(2)39-28(3)17-18-30(41)20-32(43)22-34(45)24-36(47)26-37(48)25-35(46)23-33(44)21-31(42)19-29(40)15-13-11-9-7-5-4-6-8-10-12-14-16-38(49)50-39/h4-14,16,27-37,39-48H,15,17-26H2,1-3H3/b5-4-,8-6-,9-7-,12-10-,13-11?,16-14-/t28-,29+,30-,31-,32-,33-,34-,35-,36+,37+,39-/m0/s1
InChIKeyOLPMWTXTIALTJI-ATNSMBJWSA-N
MW708.93 g/mol
LogP3.08
Rot. Bonds1

About (3Z,5Z,7Z,9Z,11Z,16R,18S,20S,22S,24S,26R,28S,30S,32S,35S,36S)-16,18,20,22,24,26,28,30,32-nonahydroxy-35-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one

(3Z,5Z,7Z,9Z,11Z,16R,18S,20S,22S,24S,26R,28S,30S,32S,35S,36S)-16,18,20,22,24,26,28,30,32-nonahydroxy-35-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one (PubChem CID 162865717) has the molecular formula C39H64O11 and a molecular weight of 708.93 g/mol. Its IUPAC name is (3Z,5Z,7Z,9Z,11Z,16R,18S,20S,22S,24S,26R,28S,30S,32S,35S,36S)-16,18,20,22,24,26,28,30,32-nonahydroxy-35-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one.

Molecular Properties

Compound Name(3Z,5Z,7Z,9Z,11Z,16R,18S,20S,22S,24S,26R,28S,30S,32S,35S,36S)-16,18,20,22,24,26,28,30,32-nonahydroxy-35-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one
PubChem CID162865717
Molecular FormulaC39H64O11
Molecular Weight708.93 g/mol
Exact Mass708.44
IUPAC Name(3Z,5Z,7Z,9Z,11Z,16R,18S,20S,22S,24S,26R,28S,30S,32S,35S,36S)-16,18,20,22,24,26,28,30,32-nonahydroxy-35-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one
SMILESCC(C)[C@@H]1OC(=O)/C=C\C=C/C=C\C=C/C=C\C=CC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC[C@@H]1C
InChIInChI=1S/C39H64O11/c1-27(2)39-28(3)17-18-30(41)20-32(43)22-34(45)24-36(47)26-37(48)25-35(46)23-33(44)21-31(42)19-29(40)15-13-11-9-7-5-4-6-8-10-12-14-16-38(49)50-39/h4-14,16,27-37,39-48H,15,17-26H2,1-3H3/b5-4-,8-6-,9-7-,12-10-,13-11?,16-14-/t28-,29+,30-,31-,32-,33-,34-,35-,36+,37+,39-/m0/s1
InChIKeyOLPMWTXTIALTJI-ATNSMBJWSA-N
XLogP3.08
TPSA208.37 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.93
LogP ≤ 53.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze (3Z,5Z,7Z,9Z,11Z,16R,18S,20S,22S,24S,26R,28S,30S,32S,35S,36S)-16,18,20,22,24,26,28,30,32-nonahydroxy-35-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z,7Z,9Z,11Z,16R,18S,20S,22S,24S,26R,28S,30S,32S,35S,36S)-16,18,20,22,24,26,28,30,32-nonahydroxy-35-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one?
The IUPAC name of (3Z,5Z,7Z,9Z,11Z,16R,18S,20S,22S,24S,26R,28S,30S,32S,35S,36S)-16,18,20,22,24,26,28,30,32-nonahydroxy-35-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one (CID 162865717) is (3Z,5Z,7Z,9Z,11Z,16R,18S,20S,22S,24S,26R,28S,30S,32S,35S,36S)-16,18,20,22,24,26,28,30,32-nonahydroxy-35-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one.
What is the SMILES notation for (3Z,5Z,7Z,9Z,11Z,16R,18S,20S,22S,24S,26R,28S,30S,32S,35S,36S)-16,18,20,22,24,26,28,30,32-nonahydroxy-35-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one?
The canonical SMILES for (3Z,5Z,7Z,9Z,11Z,16R,18S,20S,22S,24S,26R,28S,30S,32S,35S,36S)-16,18,20,22,24,26,28,30,32-nonahydroxy-35-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one is CC(C)[C@@H]1OC(=O)/C=C\C=C/C=C\C=C/C=C\C=CC[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)CC[C@@H]1C.
What is the InChIKey of (3Z,5Z,7Z,9Z,11Z,16R,18S,20S,22S,24S,26R,28S,30S,32S,35S,36S)-16,18,20,22,24,26,28,30,32-nonahydroxy-35-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one?
The InChIKey is OLPMWTXTIALTJI-ATNSMBJWSA-N. The full InChI is InChI=1S/C39H64O11/c1-27(2)39-28(3)17-18-30(41)20-32(43)22-34(45)24-36(47)26-37(48)25-35(46)23-33(44)21-31(42)19-29(40)15-13-11-9-7-5-4-6-8-10-12-14-16-38(49)50-39/h4-14,16,27-37,39-48H,15,17-26H2,1-3H3/b5-4-,8-6-,9-7-,12-10-,13-11?,16-14-/t28-,29+,30-,31-,32-,33-,34-,35-,36+,37+,39-/m0/s1.
What are the key properties of (3Z,5Z,7Z,9Z,11Z,16R,18S,20S,22S,24S,26R,28S,30S,32S,35S,36S)-16,18,20,22,24,26,28,30,32-nonahydroxy-35-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one?
(3Z,5Z,7Z,9Z,11Z,16R,18S,20S,22S,24S,26R,28S,30S,32S,35S,36S)-16,18,20,22,24,26,28,30,32-nonahydroxy-35-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one has a molecular weight of 708.93 g/mol, XLogP of 3.08, 1 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z,7Z,9Z,11Z,16R,18S,20S,22S,24S,26R,28S,30S,32S,35S,36S)-16,18,20,22,24,26,28,30,32-nonahydroxy-35-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one is sourced from PubChem (CID 162865717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).