3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione

C27H40O5 — CID 73048461

IUPAC3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione
SMILESCC1CCC(=O)OC2CC3(C)C4C(O)CC5C(C)(C)C(=O)CCC56CC46CC(O)C3(C)C12
InChIInChI=1S/C27H40O5/c1-14-6-7-20(31)32-16-11-24(4)22-15(28)10-17-23(2,3)18(29)8-9-26(17)13-27(22,26)12-19(30)25(24,5)21(14)16/h14-17,19,21-22,28,30H,6-13H2,1-5H3
InChIKeyVOQMBAJQSRMTML-UHFFFAOYSA-N
MW444.61 g/mol
LogP3.89
Rot. Bonds

About 3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione

3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione (PubChem CID 73048461) has the molecular formula C27H40O5 and a molecular weight of 444.61 g/mol. Its IUPAC name is 3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione.

Molecular Properties

Compound Name3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione
PubChem CID73048461
Molecular FormulaC27H40O5
Molecular Weight444.61 g/mol
Exact Mass444.29
IUPAC Name3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione
SMILESCC1CCC(=O)OC2CC3(C)C4C(O)CC5C(C)(C)C(=O)CCC56CC46CC(O)C3(C)C12
InChIInChI=1S/C27H40O5/c1-14-6-7-20(31)32-16-11-24(4)22-15(28)10-17-23(2,3)18(29)8-9-26(17)13-27(22,26)12-19(30)25(24,5)21(14)16/h14-17,19,21-22,28,30H,6-13H2,1-5H3
InChIKeyVOQMBAJQSRMTML-UHFFFAOYSA-N
XLogP3.89
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione with MolForge

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Related Compounds

(1S,4R,5R,6R,10S,12S,13S,16R,21R)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,18-dione
CID 163023427
(1R,4R,5S,6R,10R,12S,13S,16S,21S)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,18-dione
CID 163023426
(1S,3S,12R,14S,17R)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-one
CID 146158566
4,4',6,12,17,17-hexamethyl-18-(3,4,5-trihydroxyoxan-2-yl)oxyspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,2'-oxolane]-3,3',4',14-tetrol
CID 78155989
(1S,4R,8S,21R)-3',4,6,12,17,17-hexamethylspiro[9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane-8,5'-furan]-2',18-dione
CID 6711550
(1S,2R,3S,4R,7R,12R,14R,17R,18R,19R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-9,16-dione
CID 132918124
(1S,3R,8R,11S,12S,14S,15R,16R)-15-acetyl-14-hydroxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 162883439
(5S)-5-[(1S,4R,5R,6R,11R,12S,16R,18S,21R)-11,18-dihydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-4,4-dimethyl-1,3-dioxolan-2-one
CID 123827802
(1S,3R,8R,11S,12S,15R,16R)-15-[(3R,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 122179258
(1S,2R,3R,12R,14R,17R,18R,19R,21R,22R)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-one
CID 10368076
15-(6-hydroxy-6-methylhept-4-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 73024218
7-hydroxy-5-methyl-2-oxabicyclo[3.2.2]nonan-3-one
CID 130144142

Frequently Asked Questions

What is the IUPAC name of 3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione?
The IUPAC name of 3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione (CID 73048461) is 3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione.
What is the SMILES notation for 3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione?
The canonical SMILES for 3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione is CC1CCC(=O)OC2CC3(C)C4C(O)CC5C(C)(C)C(=O)CCC56CC46CC(O)C3(C)C12.
What is the InChIKey of 3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione?
The InChIKey is VOQMBAJQSRMTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O5/c1-14-6-7-20(31)32-16-11-24(4)22-15(28)10-17-23(2,3)18(29)8-9-26(17)13-27(22,26)12-19(30)25(24,5)21(14)16/h14-17,19,21-22,28,30H,6-13H2,1-5H3.
What are the key properties of 3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione?
3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione has a molecular weight of 444.61 g/mol, XLogP of 3.89, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione is sourced from PubChem (CID 73048461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).