(1S,2R,3E,7S,9R,11R,14E,16S,19R)-18,19-dihydroxy-2,4,9,16,19-pentamethyl-9-propyl-8,12,21-trioxatricyclo[16.2.1.07,11]henicosa-3,14-dien-13-one

C26H42O6 — CID 163109588

IUPAC(1S,2R,3E,7S,9R,11R,14E,16S,19R)-18,19-dihydroxy-2,4,9,16,19-pentamethyl-9-propyl-8,12,21-trioxatricyclo[16.2.1.07,11]henicosa-3,14-dien-13-one
SMILESCCC[C@]1(C)C[C@H]2OC(=O)/C=C/[C@@H](C)CC3(O)O[C@@H](C[C@@]3(C)O)[C@H](C)/C=C(\C)CC[C@@H]2O1
InChIInChI=1S/C26H42O6/c1-7-12-24(5)15-22-20(31-24)10-8-17(2)13-19(4)21-16-25(6,28)26(29,32-21)14-18(3)9-11-23(27)30-22/h9,11,13,18-22,28-29H,7-8,10,12,14-16H2,1-6H3/b11-9+,17-13+/t18-,19-,20+,21+,22-,24-,25-,26?/m1/s1
InChIKeyIBRCZGAOFWCQNI-KMNLGFTPSA-N
MW450.62 g/mol
LogP4.43
Rot. Bonds2

About (1S,2R,3E,7S,9R,11R,14E,16S,19R)-18,19-dihydroxy-2,4,9,16,19-pentamethyl-9-propyl-8,12,21-trioxatricyclo[16.2.1.07,11]henicosa-3,14-dien-13-one

(1S,2R,3E,7S,9R,11R,14E,16S,19R)-18,19-dihydroxy-2,4,9,16,19-pentamethyl-9-propyl-8,12,21-trioxatricyclo[16.2.1.07,11]henicosa-3,14-dien-13-one (PubChem CID 163109588) has the molecular formula C26H42O6 and a molecular weight of 450.62 g/mol. Its IUPAC name is (1S,2R,3E,7S,9R,11R,14E,16S,19R)-18,19-dihydroxy-2,4,9,16,19-pentamethyl-9-propyl-8,12,21-trioxatricyclo[16.2.1.07,11]henicosa-3,14-dien-13-one.

Molecular Properties

Compound Name(1S,2R,3E,7S,9R,11R,14E,16S,19R)-18,19-dihydroxy-2,4,9,16,19-pentamethyl-9-propyl-8,12,21-trioxatricyclo[16.2.1.07,11]henicosa-3,14-dien-13-one
PubChem CID163109588
Molecular FormulaC26H42O6
Molecular Weight450.62 g/mol
Exact Mass450.30
IUPAC Name(1S,2R,3E,7S,9R,11R,14E,16S,19R)-18,19-dihydroxy-2,4,9,16,19-pentamethyl-9-propyl-8,12,21-trioxatricyclo[16.2.1.07,11]henicosa-3,14-dien-13-one
SMILESCCC[C@]1(C)C[C@H]2OC(=O)/C=C/[C@@H](C)CC3(O)O[C@@H](C[C@@]3(C)O)[C@H](C)/C=C(\C)CC[C@@H]2O1
InChIInChI=1S/C26H42O6/c1-7-12-24(5)15-22-20(31-24)10-8-17(2)13-19(4)21-16-25(6,28)26(29,32-21)14-18(3)9-11-23(27)30-22/h9,11,13,18-22,28-29H,7-8,10,12,14-16H2,1-6H3/b11-9+,17-13+/t18-,19-,20+,21+,22-,24-,25-,26?/m1/s1
InChIKeyIBRCZGAOFWCQNI-KMNLGFTPSA-N
XLogP4.43
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,3E,7S,9R,11R,14E,16S,19R)-18,19-dihydroxy-2,4,9,16,19-pentamethyl-9-propyl-8,12,21-trioxatricyclo[16.2.1.07,11]henicosa-3,14-dien-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3E,7S,9R,11R,14E,16S,19R)-18,19-dihydroxy-2,4,9,16,19-pentamethyl-9-propyl-8,12,21-trioxatricyclo[16.2.1.07,11]henicosa-3,14-dien-13-one?
The IUPAC name of (1S,2R,3E,7S,9R,11R,14E,16S,19R)-18,19-dihydroxy-2,4,9,16,19-pentamethyl-9-propyl-8,12,21-trioxatricyclo[16.2.1.07,11]henicosa-3,14-dien-13-one (CID 163109588) is (1S,2R,3E,7S,9R,11R,14E,16S,19R)-18,19-dihydroxy-2,4,9,16,19-pentamethyl-9-propyl-8,12,21-trioxatricyclo[16.2.1.07,11]henicosa-3,14-dien-13-one.
What is the SMILES notation for (1S,2R,3E,7S,9R,11R,14E,16S,19R)-18,19-dihydroxy-2,4,9,16,19-pentamethyl-9-propyl-8,12,21-trioxatricyclo[16.2.1.07,11]henicosa-3,14-dien-13-one?
The canonical SMILES for (1S,2R,3E,7S,9R,11R,14E,16S,19R)-18,19-dihydroxy-2,4,9,16,19-pentamethyl-9-propyl-8,12,21-trioxatricyclo[16.2.1.07,11]henicosa-3,14-dien-13-one is CCC[C@]1(C)C[C@H]2OC(=O)/C=C/[C@@H](C)CC3(O)O[C@@H](C[C@@]3(C)O)[C@H](C)/C=C(\C)CC[C@@H]2O1.
What is the InChIKey of (1S,2R,3E,7S,9R,11R,14E,16S,19R)-18,19-dihydroxy-2,4,9,16,19-pentamethyl-9-propyl-8,12,21-trioxatricyclo[16.2.1.07,11]henicosa-3,14-dien-13-one?
The InChIKey is IBRCZGAOFWCQNI-KMNLGFTPSA-N. The full InChI is InChI=1S/C26H42O6/c1-7-12-24(5)15-22-20(31-24)10-8-17(2)13-19(4)21-16-25(6,28)26(29,32-21)14-18(3)9-11-23(27)30-22/h9,11,13,18-22,28-29H,7-8,10,12,14-16H2,1-6H3/b11-9+,17-13+/t18-,19-,20+,21+,22-,24-,25-,26?/m1/s1.
What are the key properties of (1S,2R,3E,7S,9R,11R,14E,16S,19R)-18,19-dihydroxy-2,4,9,16,19-pentamethyl-9-propyl-8,12,21-trioxatricyclo[16.2.1.07,11]henicosa-3,14-dien-13-one?
(1S,2R,3E,7S,9R,11R,14E,16S,19R)-18,19-dihydroxy-2,4,9,16,19-pentamethyl-9-propyl-8,12,21-trioxatricyclo[16.2.1.07,11]henicosa-3,14-dien-13-one has a molecular weight of 450.62 g/mol, XLogP of 4.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3E,7S,9R,11R,14E,16S,19R)-18,19-dihydroxy-2,4,9,16,19-pentamethyl-9-propyl-8,12,21-trioxatricyclo[16.2.1.07,11]henicosa-3,14-dien-13-one is sourced from PubChem (CID 163109588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).