3-[(1R,2R,3R,6R,7S,8S,11S,12R)-7-hydroxy-8-methyl-15-oxo-7-pentacyclo[9.8.0.02,8.03,6.012,17]nonadec-16-enyl]propanoic acid

C23H32O4 — CID 68776337

IUPAC3-[(1R,2R,3R,6R,7S,8S,11S,12R)-7-hydroxy-8-methyl-15-oxo-7-pentacyclo[9.8.0.02,8.03,6.012,17]nonadec-16-enyl]propanoic acid
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1[C@H]1CC[C@H]1[C@@]2(O)CCC(=O)O
InChIInChI=1S/C23H32O4/c1-22-10-8-16-15-5-3-14(24)12-13(15)2-4-17(16)21(22)18-6-7-19(18)23(22,27)11-9-20(25)26/h12,15-19,21,27H,2-11H2,1H3,(H,25,26)/t15-,16+,17+,18-,19+,21+,22-,23-/m0/s1
InChIKeyLJCUEERJNWRBNR-ZSDMBWDMSA-N
MW372.51 g/mol
LogP3.97
Rot. Bonds3

About 3-[(1R,2R,3R,6R,7S,8S,11S,12R)-7-hydroxy-8-methyl-15-oxo-7-pentacyclo[9.8.0.02,8.03,6.012,17]nonadec-16-enyl]propanoic acid

3-[(1R,2R,3R,6R,7S,8S,11S,12R)-7-hydroxy-8-methyl-15-oxo-7-pentacyclo[9.8.0.02,8.03,6.012,17]nonadec-16-enyl]propanoic acid (PubChem CID 68776337) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-[(1R,2R,3R,6R,7S,8S,11S,12R)-7-hydroxy-8-methyl-15-oxo-7-pentacyclo[9.8.0.02,8.03,6.012,17]nonadec-16-enyl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,2R,3R,6R,7S,8S,11S,12R)-7-hydroxy-8-methyl-15-oxo-7-pentacyclo[9.8.0.02,8.03,6.012,17]nonadec-16-enyl]propanoic acid
PubChem CID68776337
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name3-[(1R,2R,3R,6R,7S,8S,11S,12R)-7-hydroxy-8-methyl-15-oxo-7-pentacyclo[9.8.0.02,8.03,6.012,17]nonadec-16-enyl]propanoic acid
SMILESC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1[C@H]1CC[C@H]1[C@@]2(O)CCC(=O)O
InChIInChI=1S/C23H32O4/c1-22-10-8-16-15-5-3-14(24)12-13(15)2-4-17(16)21(22)18-6-7-19(18)23(22,27)11-9-20(25)26/h12,15-19,21,27H,2-11H2,1H3,(H,25,26)/t15-,16+,17+,18-,19+,21+,22-,23-/m0/s1
InChIKeyLJCUEERJNWRBNR-ZSDMBWDMSA-N
XLogP3.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(1R,2R,3R,6R,7S,8S,11S,12R)-7-hydroxy-8-methyl-15-oxo-7-pentacyclo[9.8.0.02,8.03,6.012,17]nonadec-16-enyl]propanoic acid with MolForge

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Related Compounds

3-[(1R,2S,3R,5R,6S,7S,10S,11R,18R)-6-hydroxy-7,18-dimethyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]propanoic acid
CID 68776699
4-[[(8S,9S,10S,13S,14S,17R)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 125034316
(6S,7S)-6-hydroxy-6-(3-hydroxyprop-1-enyl)-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one
CID 123521287
(8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5858
(8R,9S,10R,13S,14R,17R)-17-acetyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124903834
(17R)-17-ethyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432525
(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one;heptanoic acid
CID 87098452
(8R,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11875292
(8R,9S,10R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7048586
3-[(8R,9R,10R,13S,14S)-7-acetylsulfanyl-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 91219053
(8R,9S,10R,13R,14R,17R)-17-acetyl-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125027643
acetic acid;(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 87060263

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,3R,6R,7S,8S,11S,12R)-7-hydroxy-8-methyl-15-oxo-7-pentacyclo[9.8.0.02,8.03,6.012,17]nonadec-16-enyl]propanoic acid?
The IUPAC name of 3-[(1R,2R,3R,6R,7S,8S,11S,12R)-7-hydroxy-8-methyl-15-oxo-7-pentacyclo[9.8.0.02,8.03,6.012,17]nonadec-16-enyl]propanoic acid (CID 68776337) is 3-[(1R,2R,3R,6R,7S,8S,11S,12R)-7-hydroxy-8-methyl-15-oxo-7-pentacyclo[9.8.0.02,8.03,6.012,17]nonadec-16-enyl]propanoic acid.
What is the SMILES notation for 3-[(1R,2R,3R,6R,7S,8S,11S,12R)-7-hydroxy-8-methyl-15-oxo-7-pentacyclo[9.8.0.02,8.03,6.012,17]nonadec-16-enyl]propanoic acid?
The canonical SMILES for 3-[(1R,2R,3R,6R,7S,8S,11S,12R)-7-hydroxy-8-methyl-15-oxo-7-pentacyclo[9.8.0.02,8.03,6.012,17]nonadec-16-enyl]propanoic acid is C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1[C@H]1CC[C@H]1[C@@]2(O)CCC(=O)O.
What is the InChIKey of 3-[(1R,2R,3R,6R,7S,8S,11S,12R)-7-hydroxy-8-methyl-15-oxo-7-pentacyclo[9.8.0.02,8.03,6.012,17]nonadec-16-enyl]propanoic acid?
The InChIKey is LJCUEERJNWRBNR-ZSDMBWDMSA-N. The full InChI is InChI=1S/C23H32O4/c1-22-10-8-16-15-5-3-14(24)12-13(15)2-4-17(16)21(22)18-6-7-19(18)23(22,27)11-9-20(25)26/h12,15-19,21,27H,2-11H2,1H3,(H,25,26)/t15-,16+,17+,18-,19+,21+,22-,23-/m0/s1.
What are the key properties of 3-[(1R,2R,3R,6R,7S,8S,11S,12R)-7-hydroxy-8-methyl-15-oxo-7-pentacyclo[9.8.0.02,8.03,6.012,17]nonadec-16-enyl]propanoic acid?
3-[(1R,2R,3R,6R,7S,8S,11S,12R)-7-hydroxy-8-methyl-15-oxo-7-pentacyclo[9.8.0.02,8.03,6.012,17]nonadec-16-enyl]propanoic acid has a molecular weight of 372.51 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,3R,6R,7S,8S,11S,12R)-7-hydroxy-8-methyl-15-oxo-7-pentacyclo[9.8.0.02,8.03,6.012,17]nonadec-16-enyl]propanoic acid is sourced from PubChem (CID 68776337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).