2,16-dimethyl-15-oxopentacyclo[9.7.0.02,8.04,6.012,16]octadecane-5-carboxylic acid

C21H30O3 — CID 4121542

IUPAC2,16-dimethyl-15-oxopentacyclo[9.7.0.02,8.04,6.012,16]octadecane-5-carboxylic acid
SMILESCC12CCC3C(CCC4CC5C(CC43C)C5C(=O)O)C1CCC2=O
InChIInChI=1S/C21H30O3/c1-20-8-7-16-12(15(20)5-6-17(20)22)4-3-11-9-13-14(10-21(11,16)2)18(13)19(23)24/h11-16,18H,3-10H2,1-2H3,(H,23,24)
InChIKeyYORQPIHTQKJYAN-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.15
Rot. Bonds1

About 2,16-dimethyl-15-oxopentacyclo[9.7.0.02,8.04,6.012,16]octadecane-5-carboxylic acid

2,16-dimethyl-15-oxopentacyclo[9.7.0.02,8.04,6.012,16]octadecane-5-carboxylic acid (PubChem CID 4121542) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 2,16-dimethyl-15-oxopentacyclo[9.7.0.02,8.04,6.012,16]octadecane-5-carboxylic acid.

Molecular Properties

Compound Name2,16-dimethyl-15-oxopentacyclo[9.7.0.02,8.04,6.012,16]octadecane-5-carboxylic acid
PubChem CID4121542
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name2,16-dimethyl-15-oxopentacyclo[9.7.0.02,8.04,6.012,16]octadecane-5-carboxylic acid
SMILESCC12CCC3C(CCC4CC5C(CC43C)C5C(=O)O)C1CCC2=O
InChIInChI=1S/C21H30O3/c1-20-8-7-16-12(15(20)5-6-17(20)22)4-3-11-9-13-14(10-21(11,16)2)18(13)19(23)24/h11-16,18H,3-10H2,1-2H3,(H,23,24)
InChIKeyYORQPIHTQKJYAN-UHFFFAOYSA-N
XLogP4.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,16-dimethyl-15-oxopentacyclo[9.7.0.02,8.04,6.012,16]octadecane-5-carboxylic acid with MolForge

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Related Compounds

(1S,2S,8S,11R,12S,16S)-2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-one
CID 151936429
(3S,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11303
(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 164643675
(3S,5S,10S,13S)-3-chloro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 6708555
(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 25322973
(3R,5R,8S,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7056472
(9S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 163897462
(3S,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 129371050
(3R,5S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 2825511
(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11868836
(2S,3S,5S,8R,9S,10S,13S,14S)-2,3-bis(ethenyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 67650270
(3S,5S,8S,9R,10S,13S,14S)-3-acetyl-3-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 7056542

Frequently Asked Questions

What is the IUPAC name of 2,16-dimethyl-15-oxopentacyclo[9.7.0.02,8.04,6.012,16]octadecane-5-carboxylic acid?
The IUPAC name of 2,16-dimethyl-15-oxopentacyclo[9.7.0.02,8.04,6.012,16]octadecane-5-carboxylic acid (CID 4121542) is 2,16-dimethyl-15-oxopentacyclo[9.7.0.02,8.04,6.012,16]octadecane-5-carboxylic acid.
What is the SMILES notation for 2,16-dimethyl-15-oxopentacyclo[9.7.0.02,8.04,6.012,16]octadecane-5-carboxylic acid?
The canonical SMILES for 2,16-dimethyl-15-oxopentacyclo[9.7.0.02,8.04,6.012,16]octadecane-5-carboxylic acid is CC12CCC3C(CCC4CC5C(CC43C)C5C(=O)O)C1CCC2=O.
What is the InChIKey of 2,16-dimethyl-15-oxopentacyclo[9.7.0.02,8.04,6.012,16]octadecane-5-carboxylic acid?
The InChIKey is YORQPIHTQKJYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3/c1-20-8-7-16-12(15(20)5-6-17(20)22)4-3-11-9-13-14(10-21(11,16)2)18(13)19(23)24/h11-16,18H,3-10H2,1-2H3,(H,23,24).
What are the key properties of 2,16-dimethyl-15-oxopentacyclo[9.7.0.02,8.04,6.012,16]octadecane-5-carboxylic acid?
2,16-dimethyl-15-oxopentacyclo[9.7.0.02,8.04,6.012,16]octadecane-5-carboxylic acid has a molecular weight of 330.47 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,16-dimethyl-15-oxopentacyclo[9.7.0.02,8.04,6.012,16]octadecane-5-carboxylic acid is sourced from PubChem (CID 4121542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).