4,8,9,14,17,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacosane-10,23-dione

C30H46O3 — CID 162889722

IUPAC4,8,9,14,17,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacosane-10,23-dione
SMILESCC1C(=O)CCC2C1(C)CCC1C2(C)CCC2(C)C3CC4(C)CCC3(CCC12C)C(=O)OC4
InChIInChI=1S/C30H46O3/c1-19-20(31)7-8-21-26(19,3)10-9-22-27(21,4)12-13-29(6)23-17-25(2)11-15-30(23,24(32)33-18-25)16-14-28(22,29)5/h19,21-23H,7-18H2,1-6H3
InChIKeyOODUENSZRKQJCD-UHFFFAOYSA-N
MW454.70 g/mol
LogP6.97
Rot. Bonds

About 4,8,9,14,17,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacosane-10,23-dione

4,8,9,14,17,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacosane-10,23-dione (PubChem CID 162889722) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is 4,8,9,14,17,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacosane-10,23-dione.

Molecular Properties

Compound Name4,8,9,14,17,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacosane-10,23-dione
PubChem CID162889722
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Name4,8,9,14,17,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacosane-10,23-dione
SMILESCC1C(=O)CCC2C1(C)CCC1C2(C)CCC2(C)C3CC4(C)CCC3(CCC12C)C(=O)OC4
InChIInChI=1S/C30H46O3/c1-19-20(31)7-8-21-26(19,3)10-9-22-27(21,4)12-13-29(6)23-17-25(2)11-15-30(23,24(32)33-18-25)16-14-28(22,29)5/h19,21-23H,7-18H2,1-6H3
InChIKeyOODUENSZRKQJCD-UHFFFAOYSA-N
XLogP6.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,8,9,14,17,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacosane-10,23-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,4aS,6aR,6aR,6bR,8aS,12aR,14aR,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 124784535
(4R,4aR,6aS,6aS,6bR,8aS,11R,12aR,14aS,14bR)-11-(hydroxymethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 162866868
2-[(2R,4aR,6aS,6aR,8aS,9R,14aS)-2,4a,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-2-yl]acetic acid
CID 162900685
2-(hydroxymethyl)-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CID 162893506
(2R,4aR,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bS)-2-(hydroxymethyl)-2,6a,6a,8a,9,14a-hexamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde
CID 11845389
bis((4R,4aS,6aS,6aS,6bS,8aR,12aR,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one);methane;methyl (4aS,6aS,6aS,6bS,8aS,9R,12aS,14aS,14bS)-2,2,6a,6a,8a,9,14a-heptamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carboxylate
CID 157285340
(4R,4aS,6aR,6aR,6bR,8aS,10R,12aR,14aS,14bR)-10-hydroxy-6a-(hydroxymethyl)-4,4a,6b,8a,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 162997875
13-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
CID 162908987
(1R,4aR,4bS,7S,8aS,10aS)-7-ethenyl-1,4b,7,10a-tetramethyl-1,3,4,4a,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 166633134
(1S,4aR,4bR,6aR,8R,10aR,10bR,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one
CID 124914307
4,6a,6b,8a,11,11,14a-heptamethyl-3-oxo-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picene-4a-carbaldehyde
CID 587581
(4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bR)-6a-(hydroxymethyl)-4,4a,6b,8a,11,11,14a-heptamethyl-1,2,4,5,6,6a,7,8,9,10,12,12a,14,14b-tetradecahydropicene-3,13-dione
CID 162981585

Frequently Asked Questions

What is the IUPAC name of 4,8,9,14,17,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacosane-10,23-dione?
The IUPAC name of 4,8,9,14,17,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacosane-10,23-dione (CID 162889722) is 4,8,9,14,17,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacosane-10,23-dione.
What is the SMILES notation for 4,8,9,14,17,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacosane-10,23-dione?
The canonical SMILES for 4,8,9,14,17,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacosane-10,23-dione is CC1C(=O)CCC2C1(C)CCC1C2(C)CCC2(C)C3CC4(C)CCC3(CCC12C)C(=O)OC4.
What is the InChIKey of 4,8,9,14,17,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacosane-10,23-dione?
The InChIKey is OODUENSZRKQJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O3/c1-19-20(31)7-8-21-26(19,3)10-9-22-27(21,4)12-13-29(6)23-17-25(2)11-15-30(23,24(32)33-18-25)16-14-28(22,29)5/h19,21-23H,7-18H2,1-6H3.
What are the key properties of 4,8,9,14,17,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacosane-10,23-dione?
4,8,9,14,17,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacosane-10,23-dione has a molecular weight of 454.70 g/mol, XLogP of 6.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8,9,14,17,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacosane-10,23-dione is sourced from PubChem (CID 162889722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).