32-ethyl-14,16,18,20,22,24,26,28-octahydroxy-15,31-dimethyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one

C35H56O10 — CID 3074004

IUPAC32-ethyl-14,16,18,20,22,24,26,28-octahydroxy-15,31-dimethyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one
SMILESCCC1OC(=O)C=CC=CC=CC=CC=CCC(O)C(C)C(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)C=CC1C
InChIInChI=1S/C35H56O10/c1-4-34-24(2)16-17-26(36)18-27(37)19-28(38)20-29(39)21-30(40)22-31(41)23-33(43)25(3)32(42)14-12-10-8-6-5-7-9-11-13-15-35(44)45-34/h5-13,15-17,24-34,36-43H,4,14,18-23H2,1-3H3
InChIKeyWXZBVOYYWCPWLJ-UHFFFAOYSA-N
MW636.82 g/mol
LogP2.55
Rot. Bonds1

About 32-ethyl-14,16,18,20,22,24,26,28-octahydroxy-15,31-dimethyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one

32-ethyl-14,16,18,20,22,24,26,28-octahydroxy-15,31-dimethyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one (PubChem CID 3074004) has the molecular formula C35H56O10 and a molecular weight of 636.82 g/mol. Its IUPAC name is 32-ethyl-14,16,18,20,22,24,26,28-octahydroxy-15,31-dimethyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one.

Molecular Properties

Compound Name32-ethyl-14,16,18,20,22,24,26,28-octahydroxy-15,31-dimethyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one
PubChem CID3074004
Molecular FormulaC35H56O10
Molecular Weight636.82 g/mol
Exact Mass636.39
IUPAC Name32-ethyl-14,16,18,20,22,24,26,28-octahydroxy-15,31-dimethyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one
SMILESCCC1OC(=O)C=CC=CC=CC=CC=CCC(O)C(C)C(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)C=CC1C
InChIInChI=1S/C35H56O10/c1-4-34-24(2)16-17-26(36)18-27(37)19-28(38)20-29(39)21-30(40)22-31(41)23-33(43)25(3)32(42)14-12-10-8-6-5-7-9-11-13-15-35(44)45-34/h5-13,15-17,24-34,36-43H,4,14,18-23H2,1-3H3
InChIKeyWXZBVOYYWCPWLJ-UHFFFAOYSA-N
XLogP2.55
TPSA188.14 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.82
LogP ≤ 52.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 32-ethyl-14,16,18,20,22,24,26,28-octahydroxy-15,31-dimethyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 32-ethyl-14,16,18,20,22,24,26,28-octahydroxy-15,31-dimethyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one?
The IUPAC name of 32-ethyl-14,16,18,20,22,24,26,28-octahydroxy-15,31-dimethyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one (CID 3074004) is 32-ethyl-14,16,18,20,22,24,26,28-octahydroxy-15,31-dimethyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one.
What is the SMILES notation for 32-ethyl-14,16,18,20,22,24,26,28-octahydroxy-15,31-dimethyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one?
The canonical SMILES for 32-ethyl-14,16,18,20,22,24,26,28-octahydroxy-15,31-dimethyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one is CCC1OC(=O)C=CC=CC=CC=CC=CCC(O)C(C)C(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)C=CC1C.
What is the InChIKey of 32-ethyl-14,16,18,20,22,24,26,28-octahydroxy-15,31-dimethyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one?
The InChIKey is WXZBVOYYWCPWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O10/c1-4-34-24(2)16-17-26(36)18-27(37)19-28(38)20-29(39)21-30(40)22-31(41)23-33(43)25(3)32(42)14-12-10-8-6-5-7-9-11-13-15-35(44)45-34/h5-13,15-17,24-34,36-43H,4,14,18-23H2,1-3H3.
What are the key properties of 32-ethyl-14,16,18,20,22,24,26,28-octahydroxy-15,31-dimethyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one?
32-ethyl-14,16,18,20,22,24,26,28-octahydroxy-15,31-dimethyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one has a molecular weight of 636.82 g/mol, XLogP of 2.55, 1 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 32-ethyl-14,16,18,20,22,24,26,28-octahydroxy-15,31-dimethyl-1-oxacyclodotriaconta-3,5,7,9,11,29-hexaen-2-one is sourced from PubChem (CID 3074004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).