(3E,5E,7E,9E,11E,13E,16R,17R,18R,20S,22S,24S,26S,28R,30R,32S,33E,35R,36S)-36-[(2S)-butan-2-yl]-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one

C41H66O11 — CID 163029800

About (3E,5E,7E,9E,11E,13E,16R,17R,18R,20S,22S,24S,26S,28R,30R,32S,33E,35R,36S)-36-[(2S)-butan-2-yl]-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one

(3E,5E,7E,9E,11E,13E,16R,17R,18R,20S,22S,24S,26S,28R,30R,32S,33E,35R,36S)-36-[(2S)-butan-2-yl]-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one (PubChem CID 163029800) has the molecular formula C41H66O11 and a molecular weight of 734.97 g/mol. Its IUPAC name is (3E,5E,7E,9E,11E,13E,16R,17R,18R,20S,22S,24S,26S,28R,30R,32S,33E,35R,36S)-36-[(2S)-butan-2-yl]-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one.

Molecular Properties

• Compound Name: (3E,5E,7E,9E,11E,13E,16R,17R,18R,20S,22S,24S,26S,28R,30R,32S,33E,35R,36S)-36-[(2S)-butan-2-yl]-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one
• PubChem CID: 163029800
• Molecular Formula: C41H66O11
• Molecular Weight: 734.97 g/mol
• Exact Mass: 734.46
• IUPAC Name: (3E,5E,7E,9E,11E,13E,16R,17R,18R,20S,22S,24S,26S,28R,30R,32S,33E,35R,36S)-36-[(2S)-butan-2-yl]-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one
• SMILES: CC[C@H](C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C[C@@H](O)[C@@H](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)/C=C/[C@H]1C
• InChI: InChI=1S/C41H66O11/c1-5-28(2)41-29(3)19-20-31(42)21-32(43)22-33(44)23-34(45)24-35(46)25-36(47)26-37(48)27-39(50)30(4)38(49)17-15-13-11-9-7-6-8-10-12-14-16-18-40(51)52-41/h6-16,18-20,28-39,41-50H,5,17,21-27H2,1-4H3/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,20-19+/t28-,29+,30+,31+,32-,33-,34+,35-,36-,37-,38+,39+,41-/m0/s1
• InChIKey: VRTOYGUQNUQDJB-GGNUWAOWSA-N
• XLogP: 3.49
• TPSA: 208.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.97
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,9E,11E,13E,16R,17R,18R,20S,22S,24S,26S,28R,30R,32S,33E,35R,36S)-36-[(2S)-butan-2-yl]-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one?

The IUPAC name of (3E,5E,7E,9E,11E,13E,16R,17R,18R,20S,22S,24S,26S,28R,30R,32S,33E,35R,36S)-36-[(2S)-butan-2-yl]-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one (CID 163029800) is (3E,5E,7E,9E,11E,13E,16R,17R,18R,20S,22S,24S,26S,28R,30R,32S,33E,35R,36S)-36-[(2S)-butan-2-yl]-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one.

What is the SMILES notation for (3E,5E,7E,9E,11E,13E,16R,17R,18R,20S,22S,24S,26S,28R,30R,32S,33E,35R,36S)-36-[(2S)-butan-2-yl]-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one?

The canonical SMILES for (3E,5E,7E,9E,11E,13E,16R,17R,18R,20S,22S,24S,26S,28R,30R,32S,33E,35R,36S)-36-[(2S)-butan-2-yl]-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one is CC[C@H](C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C[C@@H](O)[C@@H](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)/C=C/[C@H]1C.

What is the InChIKey of (3E,5E,7E,9E,11E,13E,16R,17R,18R,20S,22S,24S,26S,28R,30R,32S,33E,35R,36S)-36-[(2S)-butan-2-yl]-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one?

The InChIKey is VRTOYGUQNUQDJB-GGNUWAOWSA-N. The full InChI is InChI=1S/C41H66O11/c1-5-28(2)41-29(3)19-20-31(42)21-32(43)22-33(44)23-34(45)24-35(46)25-36(47)26-37(48)27-39(50)30(4)38(49)17-15-13-11-9-7-6-8-10-12-14-16-18-40(51)52-41/h6-16,18-20,28-39,41-50H,5,17,21-27H2,1-4H3/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,20-19+/t28-,29+,30+,31+,32-,33-,34+,35-,36-,37-,38+,39+,41-/m0/s1.

What are the key properties of (3E,5E,7E,9E,11E,13E,16R,17R,18R,20S,22S,24S,26S,28R,30R,32S,33E,35R,36S)-36-[(2S)-butan-2-yl]-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one?

(3E,5E,7E,9E,11E,13E,16R,17R,18R,20S,22S,24S,26S,28R,30R,32S,33E,35R,36S)-36-[(2S)-butan-2-yl]-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one has a molecular weight of 734.97 g/mol, XLogP of 3.49, 2 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E,7E,9E,11E,13E,16R,17R,18R,20S,22S,24S,26S,28R,30R,32S,33E,35R,36S)-36-[(2S)-butan-2-yl]-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one is sourced from PubChem (CID 163029800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).