(1R,2S,5S,8R,9R,13R,15R,18R,22R)-1,11,11,16,16,20,20-heptamethyl-6-methylidene-10,12,19,21-tetraoxahexacyclo[13.7.0.02,8.05,9.08,13.018,22]docosan-7-one

C26H38O5 — CID 44631457

IUPAC(1R,2S,5S,8R,9R,13R,15R,18R,22R)-1,11,11,16,16,20,20-heptamethyl-6-methylidene-10,12,19,21-tetraoxahexacyclo[13.7.0.02,8.05,9.08,13.018,22]docosan-7-one
SMILESC=C1C(=O)[C@@]23[C@@H]4OC(C)(C)O[C@@H]2C[C@@H]2C(C)(C)C[C@H]5OC(C)(C)O[C@@H]5[C@@]2(C)[C@@H]3CC[C@@H]14
InChIInChI=1S/C26H38O5/c1-13-14-9-10-16-25(8)17(22(2,3)12-15-21(25)31-23(4,5)28-15)11-18-26(16,19(13)27)20(14)30-24(6,7)29-18/h14-18,20-21H,1,9-12H2,2-8H3/t14-,15+,16-,17+,18+,20+,21-,25-,26-/m0/s1
InChIKeyGGBLYIRPRQUMJE-OPUXHWHESA-N
MW430.59 g/mol
LogP4.63
Rot. Bonds

About (1R,2S,5S,8R,9R,13R,15R,18R,22R)-1,11,11,16,16,20,20-heptamethyl-6-methylidene-10,12,19,21-tetraoxahexacyclo[13.7.0.02,8.05,9.08,13.018,22]docosan-7-one

(1R,2S,5S,8R,9R,13R,15R,18R,22R)-1,11,11,16,16,20,20-heptamethyl-6-methylidene-10,12,19,21-tetraoxahexacyclo[13.7.0.02,8.05,9.08,13.018,22]docosan-7-one (PubChem CID 44631457) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is (1R,2S,5S,8R,9R,13R,15R,18R,22R)-1,11,11,16,16,20,20-heptamethyl-6-methylidene-10,12,19,21-tetraoxahexacyclo[13.7.0.02,8.05,9.08,13.018,22]docosan-7-one.

Molecular Properties

Compound Name(1R,2S,5S,8R,9R,13R,15R,18R,22R)-1,11,11,16,16,20,20-heptamethyl-6-methylidene-10,12,19,21-tetraoxahexacyclo[13.7.0.02,8.05,9.08,13.018,22]docosan-7-one
PubChem CID44631457
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name(1R,2S,5S,8R,9R,13R,15R,18R,22R)-1,11,11,16,16,20,20-heptamethyl-6-methylidene-10,12,19,21-tetraoxahexacyclo[13.7.0.02,8.05,9.08,13.018,22]docosan-7-one
SMILESC=C1C(=O)[C@@]23[C@@H]4OC(C)(C)O[C@@H]2C[C@@H]2C(C)(C)C[C@H]5OC(C)(C)O[C@@H]5[C@@]2(C)[C@@H]3CC[C@@H]14
InChIInChI=1S/C26H38O5/c1-13-14-9-10-16-25(8)17(22(2,3)12-15-21(25)31-23(4,5)28-15)11-18-26(16,19(13)27)20(14)30-24(6,7)29-18/h14-18,20-21H,1,9-12H2,2-8H3/t14-,15+,16-,17+,18+,20+,21-,25-,26-/m0/s1
InChIKeyGGBLYIRPRQUMJE-OPUXHWHESA-N
XLogP4.63
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,2S,5S,8R,9R,13R,15R,18R,22R)-1,11,11,16,16,20,20-heptamethyl-6-methylidene-10,12,19,21-tetraoxahexacyclo[13.7.0.02,8.05,9.08,13.018,22]docosan-7-one with MolForge

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Related Compounds

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CID 129024243
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(1S,2R,6R,8S,12R,13R,14R,15R,17R,18R)-12,15-dihydroxy-4,4,9,9,13,18-hexamethyl-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-19-one
CID 11887181
4-(3,5-dihydroxyphenyl)-9,9,13-trimethyl-18-methylidene-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecane-10,19-dione
CID 162867887
(1S,2S,5S,9R,14S,15R)-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-7,19-dioxo-10,12,21-trioxahexacyclo[11.6.2.01,15.02,8.05,9.08,13]henicos-17-ene-18-carbaldehyde
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CID 125040620
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CID 10066480

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,8R,9R,13R,15R,18R,22R)-1,11,11,16,16,20,20-heptamethyl-6-methylidene-10,12,19,21-tetraoxahexacyclo[13.7.0.02,8.05,9.08,13.018,22]docosan-7-one?
The IUPAC name of (1R,2S,5S,8R,9R,13R,15R,18R,22R)-1,11,11,16,16,20,20-heptamethyl-6-methylidene-10,12,19,21-tetraoxahexacyclo[13.7.0.02,8.05,9.08,13.018,22]docosan-7-one (CID 44631457) is (1R,2S,5S,8R,9R,13R,15R,18R,22R)-1,11,11,16,16,20,20-heptamethyl-6-methylidene-10,12,19,21-tetraoxahexacyclo[13.7.0.02,8.05,9.08,13.018,22]docosan-7-one.
What is the SMILES notation for (1R,2S,5S,8R,9R,13R,15R,18R,22R)-1,11,11,16,16,20,20-heptamethyl-6-methylidene-10,12,19,21-tetraoxahexacyclo[13.7.0.02,8.05,9.08,13.018,22]docosan-7-one?
The canonical SMILES for (1R,2S,5S,8R,9R,13R,15R,18R,22R)-1,11,11,16,16,20,20-heptamethyl-6-methylidene-10,12,19,21-tetraoxahexacyclo[13.7.0.02,8.05,9.08,13.018,22]docosan-7-one is C=C1C(=O)[C@@]23[C@@H]4OC(C)(C)O[C@@H]2C[C@@H]2C(C)(C)C[C@H]5OC(C)(C)O[C@@H]5[C@@]2(C)[C@@H]3CC[C@@H]14.
What is the InChIKey of (1R,2S,5S,8R,9R,13R,15R,18R,22R)-1,11,11,16,16,20,20-heptamethyl-6-methylidene-10,12,19,21-tetraoxahexacyclo[13.7.0.02,8.05,9.08,13.018,22]docosan-7-one?
The InChIKey is GGBLYIRPRQUMJE-OPUXHWHESA-N. The full InChI is InChI=1S/C26H38O5/c1-13-14-9-10-16-25(8)17(22(2,3)12-15-21(25)31-23(4,5)28-15)11-18-26(16,19(13)27)20(14)30-24(6,7)29-18/h14-18,20-21H,1,9-12H2,2-8H3/t14-,15+,16-,17+,18+,20+,21-,25-,26-/m0/s1.
What are the key properties of (1R,2S,5S,8R,9R,13R,15R,18R,22R)-1,11,11,16,16,20,20-heptamethyl-6-methylidene-10,12,19,21-tetraoxahexacyclo[13.7.0.02,8.05,9.08,13.018,22]docosan-7-one?
(1R,2S,5S,8R,9R,13R,15R,18R,22R)-1,11,11,16,16,20,20-heptamethyl-6-methylidene-10,12,19,21-tetraoxahexacyclo[13.7.0.02,8.05,9.08,13.018,22]docosan-7-one has a molecular weight of 430.59 g/mol, XLogP of 4.63, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,8R,9R,13R,15R,18R,22R)-1,11,11,16,16,20,20-heptamethyl-6-methylidene-10,12,19,21-tetraoxahexacyclo[13.7.0.02,8.05,9.08,13.018,22]docosan-7-one is sourced from PubChem (CID 44631457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).