4,5,9,9,13-pentamethyl-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosane-10,21-dione

C27H40O3 — CID 73208326

IUPAC4,5,9,9,13-pentamethyl-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosane-10,21-dione
SMILESCC1(C)C(=O)CCC2(C)C1CCC1(C)C2CCC2C3C4CCC3(CCC21C)C(=O)O4
InChIInChI=1S/C27H40O3/c1-23(2)18-9-12-26(5)19(24(18,3)11-10-20(23)28)7-6-16-21-17-8-13-27(21,22(29)30-17)15-14-25(16,26)4/h16-19,21H,6-15H2,1-5H3
InChIKeyIMLYZVRFONVJHK-UHFFFAOYSA-N
MW412.61 g/mol
LogP5.95
Rot. Bonds

About 4,5,9,9,13-pentamethyl-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosane-10,21-dione

4,5,9,9,13-pentamethyl-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosane-10,21-dione (PubChem CID 73208326) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is 4,5,9,9,13-pentamethyl-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosane-10,21-dione.

Molecular Properties

Compound Name4,5,9,9,13-pentamethyl-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosane-10,21-dione
PubChem CID73208326
Molecular FormulaC27H40O3
Molecular Weight412.61 g/mol
Exact Mass412.30
IUPAC Name4,5,9,9,13-pentamethyl-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosane-10,21-dione
SMILESCC1(C)C(=O)CCC2(C)C1CCC1(C)C2CCC2C3C4CCC3(CCC21C)C(=O)O4
InChIInChI=1S/C27H40O3/c1-23(2)18-9-12-26(5)19(24(18,3)11-10-20(23)28)7-6-16-21-17-8-13-27(21,22(29)30-17)15-14-25(16,26)4/h16-19,21H,6-15H2,1-5H3
InChIKeyIMLYZVRFONVJHK-UHFFFAOYSA-N
XLogP5.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,4R,5R,8R,13R,14R,16R,17S,18S,19S,20R)-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[14.6.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione
CID 162915816
(1S,4R,5R,8S,10Z,13R,14R,17R,18S,19S)-10-hydroxyimino-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 95795348
(1R,4R,5R,8S,13R,14S,17R,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
CID 7002306
(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-one
CID 20975225
11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-3-one
CID 131751901
(1R,3aR,5aR,5bR,11aR,11bR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 147691483
(1R,3aR,5aR,5bR,7aS,11aR,11bR,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 7092729
2-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 162976866
(3aS,5aR,5bR,11aR)-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
CID 146160206
(4aR,6aR,6aR,6bR,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,4a,5,6,6a,7,9,10,11,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-dione
CID 22213562
(5aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carbaldehyde
CID 130413740
(4R,5R,13R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosane-10,11,23-trione
CID 91259620

Frequently Asked Questions

What is the IUPAC name of 4,5,9,9,13-pentamethyl-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosane-10,21-dione?
The IUPAC name of 4,5,9,9,13-pentamethyl-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosane-10,21-dione (CID 73208326) is 4,5,9,9,13-pentamethyl-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosane-10,21-dione.
What is the SMILES notation for 4,5,9,9,13-pentamethyl-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosane-10,21-dione?
The canonical SMILES for 4,5,9,9,13-pentamethyl-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosane-10,21-dione is CC1(C)C(=O)CCC2(C)C1CCC1(C)C2CCC2C3C4CCC3(CCC21C)C(=O)O4.
What is the InChIKey of 4,5,9,9,13-pentamethyl-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosane-10,21-dione?
The InChIKey is IMLYZVRFONVJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O3/c1-23(2)18-9-12-26(5)19(24(18,3)11-10-20(23)28)7-6-16-21-17-8-13-27(21,22(29)30-17)15-14-25(16,26)4/h16-19,21H,6-15H2,1-5H3.
What are the key properties of 4,5,9,9,13-pentamethyl-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosane-10,21-dione?
4,5,9,9,13-pentamethyl-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosane-10,21-dione has a molecular weight of 412.61 g/mol, XLogP of 5.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,9,9,13-pentamethyl-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosane-10,21-dione is sourced from PubChem (CID 73208326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).