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

C32H52O9 — CID 134135365

IUPAC(3E,7E,12R,15E,17R,19S,22R,23S,24R,26S)-9,10,17,19,22,23-hexahydroxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione
SMILESC=C1/C=C(\C)[C@](C)(O)C[C@H](O)CC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@H](C)OC(=O)/C(C)=C/CC/C=C/C(O)C(O)C[C@H](C)C1
InChIInChI=1S/C32H52O9/c1-19-13-20(2)15-27(35)26(34)12-10-8-9-11-21(3)31(39)41-24(6)16-22(4)29(37)30(38)28(36)17-25(33)18-32(7,40)23(5)14-19/h10-12,14,20,22,24-27,29-30,33-35,37-38,40H,1,8-9,13,15-18H2,2-7H3/b12-10+,21-11+,23-14+/t20-,22-,24+,25-,26?,27?,29+,30+,32-/m1/s1
InChIKeyADLMFYSXCVHXHC-QSMXGIPLSA-N
MW580.76 g/mol
LogP3.06
Rot. Bonds

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

(3E,7E,12R,15E,17R,19S,22R,23S,24R,26S)-9,10,17,19,22,23-hexahydroxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione (PubChem CID 134135365) has the molecular formula C32H52O9 and a molecular weight of 580.76 g/mol. Its IUPAC name is (3E,7E,12R,15E,17R,19S,22R,23S,24R,26S)-9,10,17,19,22,23-hexahydroxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione.

Molecular Properties

Compound Name(3E,7E,12R,15E,17R,19S,22R,23S,24R,26S)-9,10,17,19,22,23-hexahydroxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione
PubChem CID134135365
Molecular FormulaC32H52O9
Molecular Weight580.76 g/mol
Exact Mass580.36
IUPAC Name(3E,7E,12R,15E,17R,19S,22R,23S,24R,26S)-9,10,17,19,22,23-hexahydroxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione
SMILESC=C1/C=C(\C)[C@](C)(O)C[C@H](O)CC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@H](C)OC(=O)/C(C)=C/CC/C=C/C(O)C(O)C[C@H](C)C1
InChIInChI=1S/C32H52O9/c1-19-13-20(2)15-27(35)26(34)12-10-8-9-11-21(3)31(39)41-24(6)16-22(4)29(37)30(38)28(36)17-25(33)18-32(7,40)23(5)14-19/h10-12,14,20,22,24-27,29-30,33-35,37-38,40H,1,8-9,13,15-18H2,2-7H3/b12-10+,21-11+,23-14+/t20-,22-,24+,25-,26?,27?,29+,30+,32-/m1/s1
InChIKeyADLMFYSXCVHXHC-QSMXGIPLSA-N
XLogP3.06
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.76
LogP ≤ 53.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3E,7E,12R,15E,17R,19S,22R,23S,24R,26S)-9,10,17,19,22,23-hexahydroxy-3,12,16,17,24,26-hexamethyl-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,12R,15E,17R,19S,22R,23S,24R,26S)-9,10,17,19,22,23-hexahydroxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione?
The IUPAC name of (3E,7E,12R,15E,17R,19S,22R,23S,24R,26S)-9,10,17,19,22,23-hexahydroxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione (CID 134135365) is (3E,7E,12R,15E,17R,19S,22R,23S,24R,26S)-9,10,17,19,22,23-hexahydroxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione.
What is the SMILES notation for (3E,7E,12R,15E,17R,19S,22R,23S,24R,26S)-9,10,17,19,22,23-hexahydroxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione?
The canonical SMILES for (3E,7E,12R,15E,17R,19S,22R,23S,24R,26S)-9,10,17,19,22,23-hexahydroxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione is C=C1/C=C(\C)[C@](C)(O)C[C@H](O)CC(=O)[C@H](O)[C@@H](O)[C@H](C)C[C@H](C)OC(=O)/C(C)=C/CC/C=C/C(O)C(O)C[C@H](C)C1.
What is the InChIKey of (3E,7E,12R,15E,17R,19S,22R,23S,24R,26S)-9,10,17,19,22,23-hexahydroxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione?
The InChIKey is ADLMFYSXCVHXHC-QSMXGIPLSA-N. The full InChI is InChI=1S/C32H52O9/c1-19-13-20(2)15-27(35)26(34)12-10-8-9-11-21(3)31(39)41-24(6)16-22(4)29(37)30(38)28(36)17-25(33)18-32(7,40)23(5)14-19/h10-12,14,20,22,24-27,29-30,33-35,37-38,40H,1,8-9,13,15-18H2,2-7H3/b12-10+,21-11+,23-14+/t20-,22-,24+,25-,26?,27?,29+,30+,32-/m1/s1.
What are the key properties of (3E,7E,12R,15E,17R,19S,22R,23S,24R,26S)-9,10,17,19,22,23-hexahydroxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione?
(3E,7E,12R,15E,17R,19S,22R,23S,24R,26S)-9,10,17,19,22,23-hexahydroxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione has a molecular weight of 580.76 g/mol, XLogP of 3.06, 0 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E,12R,15E,17R,19S,22R,23S,24R,26S)-9,10,17,19,22,23-hexahydroxy-3,12,16,17,24,26-hexamethyl-14-methylidene-1-oxacyclohexacosa-3,7,15-triene-2,21-dione is sourced from PubChem (CID 134135365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).