(9S)-2,17-dimethyl-5-oxopentacyclo[10.7.0.02,9.06,8.013,17]nonadec-3-ene-16-carboxylic acid

C22H30O3 — CID 163838791

IUPAC(9S)-2,17-dimethyl-5-oxopentacyclo[10.7.0.02,9.06,8.013,17]nonadec-3-ene-16-carboxylic acid
SMILESCC12CCC3C(CC[C@H]4C5CC5C(=O)C=CC34C)C1CCC2C(=O)O
InChIInChI=1S/C22H30O3/c1-21-10-8-19(23)14-11-13(14)16(21)4-3-12-15-5-6-18(20(24)25)22(15,2)9-7-17(12)21/h8,10,12-18H,3-7,9,11H2,1-2H3,(H,24,25)/t12?,13?,14?,15?,16-,17?,18?,21?,22?/m0/s1
InChIKeyOKCDYIZDQPAYNJ-IVNNQPDESA-N
MW342.48 g/mol
LogP4.32
Rot. Bonds1

About (9S)-2,17-dimethyl-5-oxopentacyclo[10.7.0.02,9.06,8.013,17]nonadec-3-ene-16-carboxylic acid

(9S)-2,17-dimethyl-5-oxopentacyclo[10.7.0.02,9.06,8.013,17]nonadec-3-ene-16-carboxylic acid (PubChem CID 163838791) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (9S)-2,17-dimethyl-5-oxopentacyclo[10.7.0.02,9.06,8.013,17]nonadec-3-ene-16-carboxylic acid.

Molecular Properties

Compound Name(9S)-2,17-dimethyl-5-oxopentacyclo[10.7.0.02,9.06,8.013,17]nonadec-3-ene-16-carboxylic acid
PubChem CID163838791
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(9S)-2,17-dimethyl-5-oxopentacyclo[10.7.0.02,9.06,8.013,17]nonadec-3-ene-16-carboxylic acid
SMILESCC12CCC3C(CC[C@H]4C5CC5C(=O)C=CC34C)C1CCC2C(=O)O
InChIInChI=1S/C22H30O3/c1-21-10-8-19(23)14-11-13(14)16(21)4-3-12-15-5-6-18(20(24)25)22(15,2)9-7-17(12)21/h8,10,12-18H,3-7,9,11H2,1-2H3,(H,24,25)/t12?,13?,14?,15?,16-,17?,18?,21?,22?/m0/s1
InChIKeyOKCDYIZDQPAYNJ-IVNNQPDESA-N
XLogP4.32
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (9S)-2,17-dimethyl-5-oxopentacyclo[10.7.0.02,9.06,8.013,17]nonadec-3-ene-16-carboxylic acid with MolForge

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Related Compounds

(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 66800691
(8S,9R,10R,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 67784747
(1S,3aR,3bS,5aS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid;(1S,3aR,3bS,5aS,9aR,9bR,11aS)-9a,11a-dimethyl-1-propanoyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one;methanamine
CID 164970870
(3S,5S,10S,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 90243177
(8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 21140471
(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70585837
(3aS,3bS,9aR,9bR,11aS)-1-(cyclobutanecarbonyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 57117475
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N,N,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 154584899
(1S,3aS,5aR,9aR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 71161580
(3aS,3bS,5aS,9aS,9bS,11aS)-8-fluoro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid
CID 138108763
3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 78046402
methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate
CID 11002070

Frequently Asked Questions

What is the IUPAC name of (9S)-2,17-dimethyl-5-oxopentacyclo[10.7.0.02,9.06,8.013,17]nonadec-3-ene-16-carboxylic acid?
The IUPAC name of (9S)-2,17-dimethyl-5-oxopentacyclo[10.7.0.02,9.06,8.013,17]nonadec-3-ene-16-carboxylic acid (CID 163838791) is (9S)-2,17-dimethyl-5-oxopentacyclo[10.7.0.02,9.06,8.013,17]nonadec-3-ene-16-carboxylic acid.
What is the SMILES notation for (9S)-2,17-dimethyl-5-oxopentacyclo[10.7.0.02,9.06,8.013,17]nonadec-3-ene-16-carboxylic acid?
The canonical SMILES for (9S)-2,17-dimethyl-5-oxopentacyclo[10.7.0.02,9.06,8.013,17]nonadec-3-ene-16-carboxylic acid is CC12CCC3C(CC[C@H]4C5CC5C(=O)C=CC34C)C1CCC2C(=O)O.
What is the InChIKey of (9S)-2,17-dimethyl-5-oxopentacyclo[10.7.0.02,9.06,8.013,17]nonadec-3-ene-16-carboxylic acid?
The InChIKey is OKCDYIZDQPAYNJ-IVNNQPDESA-N. The full InChI is InChI=1S/C22H30O3/c1-21-10-8-19(23)14-11-13(14)16(21)4-3-12-15-5-6-18(20(24)25)22(15,2)9-7-17(12)21/h8,10,12-18H,3-7,9,11H2,1-2H3,(H,24,25)/t12?,13?,14?,15?,16-,17?,18?,21?,22?/m0/s1.
What are the key properties of (9S)-2,17-dimethyl-5-oxopentacyclo[10.7.0.02,9.06,8.013,17]nonadec-3-ene-16-carboxylic acid?
(9S)-2,17-dimethyl-5-oxopentacyclo[10.7.0.02,9.06,8.013,17]nonadec-3-ene-16-carboxylic acid has a molecular weight of 342.48 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-2,17-dimethyl-5-oxopentacyclo[10.7.0.02,9.06,8.013,17]nonadec-3-ene-16-carboxylic acid is sourced from PubChem (CID 163838791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).