(3E,7E,9S,12R,15E,17S,19S,22R,24R,26R)-9,19,22,23-tetrahydroxy-26-(hydroxymethyl)-10-methoxy-3,12,16,17,24-pentamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione

C33H54O9 — CID 177419152

IUPAC(3E,7E,9S,12R,15E,17S,19S,22R,24R,26R)-9,19,22,23-tetrahydroxy-26-(hydroxymethyl)-10-methoxy-3,12,16,17,24-pentamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione
SMILESC=C1/C=C(\C)[C@@H](C)C[C@H](O)CC(=O)[C@H](O)C(O)[C@H](C)C[C@H](CO)OC(=O)/C(C)=C/CC/C=C/[C@H](O)C(OC)C[C@H](C)C1
InChIInChI=1S/C33H54O9/c1-20-13-21(2)15-30(41-7)28(36)12-10-8-9-11-22(3)33(40)42-27(19-34)17-25(6)31(38)32(39)29(37)18-26(35)16-24(5)23(4)14-20/h10-12,14,21,24-28,30-32,34-36,38-39H,1,8-9,13,15-19H2,2-7H3/b12-10+,22-11+,23-14+/t21-,24+,25-,26+,27-,28+,30?,31?,32+/m1/s1
InChIKeyRGCFTIHYMVEAMT-MTLCNCQRSA-N
MW594.79 g/mol
LogP3.58
Rot. Bonds2

About (3E,7E,9S,12R,15E,17S,19S,22R,24R,26R)-9,19,22,23-tetrahydroxy-26-(hydroxymethyl)-10-methoxy-3,12,16,17,24-pentamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione

(3E,7E,9S,12R,15E,17S,19S,22R,24R,26R)-9,19,22,23-tetrahydroxy-26-(hydroxymethyl)-10-methoxy-3,12,16,17,24-pentamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione (PubChem CID 177419152) has the molecular formula C33H54O9 and a molecular weight of 594.79 g/mol. Its IUPAC name is (3E,7E,9S,12R,15E,17S,19S,22R,24R,26R)-9,19,22,23-tetrahydroxy-26-(hydroxymethyl)-10-methoxy-3,12,16,17,24-pentamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione.

Molecular Properties

Compound Name(3E,7E,9S,12R,15E,17S,19S,22R,24R,26R)-9,19,22,23-tetrahydroxy-26-(hydroxymethyl)-10-methoxy-3,12,16,17,24-pentamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione
PubChem CID177419152
Molecular FormulaC33H54O9
Molecular Weight594.79 g/mol
Exact Mass594.38
IUPAC Name(3E,7E,9S,12R,15E,17S,19S,22R,24R,26R)-9,19,22,23-tetrahydroxy-26-(hydroxymethyl)-10-methoxy-3,12,16,17,24-pentamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione
SMILESC=C1/C=C(\C)[C@@H](C)C[C@H](O)CC(=O)[C@H](O)C(O)[C@H](C)C[C@H](CO)OC(=O)/C(C)=C/CC/C=C/[C@H](O)C(OC)C[C@H](C)C1
InChIInChI=1S/C33H54O9/c1-20-13-21(2)15-30(41-7)28(36)12-10-8-9-11-22(3)33(40)42-27(19-34)17-25(6)31(38)32(39)29(37)18-26(35)16-24(5)23(4)14-20/h10-12,14,21,24-28,30-32,34-36,38-39H,1,8-9,13,15-19H2,2-7H3/b12-10+,22-11+,23-14+/t21-,24+,25-,26+,27-,28+,30?,31?,32+/m1/s1
InChIKeyRGCFTIHYMVEAMT-MTLCNCQRSA-N
XLogP3.58
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.79
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3E,7E,9S,12R,15E,17S,19S,22R,24R,26R)-9,19,22,23-tetrahydroxy-26-(hydroxymethyl)-10-methoxy-3,12,16,17,24-pentamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,7E,9S,12R,15E,17S,19S,22R,24R,26R)-9,19,22,23-tetrahydroxy-26-(hydroxymethyl)-10-methoxy-3,12,16,17,24-pentamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione?
The IUPAC name of (3E,7E,9S,12R,15E,17S,19S,22R,24R,26R)-9,19,22,23-tetrahydroxy-26-(hydroxymethyl)-10-methoxy-3,12,16,17,24-pentamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione (CID 177419152) is (3E,7E,9S,12R,15E,17S,19S,22R,24R,26R)-9,19,22,23-tetrahydroxy-26-(hydroxymethyl)-10-methoxy-3,12,16,17,24-pentamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione.
What is the SMILES notation for (3E,7E,9S,12R,15E,17S,19S,22R,24R,26R)-9,19,22,23-tetrahydroxy-26-(hydroxymethyl)-10-methoxy-3,12,16,17,24-pentamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione?
The canonical SMILES for (3E,7E,9S,12R,15E,17S,19S,22R,24R,26R)-9,19,22,23-tetrahydroxy-26-(hydroxymethyl)-10-methoxy-3,12,16,17,24-pentamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione is C=C1/C=C(\C)[C@@H](C)C[C@H](O)CC(=O)[C@H](O)C(O)[C@H](C)C[C@H](CO)OC(=O)/C(C)=C/CC/C=C/[C@H](O)C(OC)C[C@H](C)C1.
What is the InChIKey of (3E,7E,9S,12R,15E,17S,19S,22R,24R,26R)-9,19,22,23-tetrahydroxy-26-(hydroxymethyl)-10-methoxy-3,12,16,17,24-pentamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione?
The InChIKey is RGCFTIHYMVEAMT-MTLCNCQRSA-N. The full InChI is InChI=1S/C33H54O9/c1-20-13-21(2)15-30(41-7)28(36)12-10-8-9-11-22(3)33(40)42-27(19-34)17-25(6)31(38)32(39)29(37)18-26(35)16-24(5)23(4)14-20/h10-12,14,21,24-28,30-32,34-36,38-39H,1,8-9,13,15-19H2,2-7H3/b12-10+,22-11+,23-14+/t21-,24+,25-,26+,27-,28+,30?,31?,32+/m1/s1.
What are the key properties of (3E,7E,9S,12R,15E,17S,19S,22R,24R,26R)-9,19,22,23-tetrahydroxy-26-(hydroxymethyl)-10-methoxy-3,12,16,17,24-pentamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione?
(3E,7E,9S,12R,15E,17S,19S,22R,24R,26R)-9,19,22,23-tetrahydroxy-26-(hydroxymethyl)-10-methoxy-3,12,16,17,24-pentamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione has a molecular weight of 594.79 g/mol, XLogP of 3.58, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E,9S,12R,15E,17S,19S,22R,24R,26R)-9,19,22,23-tetrahydroxy-26-(hydroxymethyl)-10-methoxy-3,12,16,17,24-pentamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione is sourced from PubChem (CID 177419152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).