methyl (1R,2S,5S,6R,9S,10S,18S)-18-methoxy-5-methyl-15-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadec-13-ene-6-carboxylate

C22H30O5 — CID 124921824

IUPACmethyl (1R,2S,5S,6R,9S,10S,18S)-18-methoxy-5-methyl-15-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadec-13-ene-6-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@]23CCC2=CC(=O)CC[C@]21[C@@H](OC)O3
InChIInChI=1S/C22H30O5/c1-20-9-8-17-21-10-7-14(23)12-13(21)6-11-22(17,27-19(21)26-3)16(20)5-4-15(20)18(24)25-2/h12,15-17,19H,4-11H2,1-3H3/t15-,16-,17-,19-,20+,21-,22-/m0/s1
InChIKeyRWKSXLXAGGNKPV-BAMNERMJSA-N
MW374.48 g/mol
LogP3.41
Rot. Bonds2

About methyl (1R,2S,5S,6R,9S,10S,18S)-18-methoxy-5-methyl-15-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadec-13-ene-6-carboxylate

methyl (1R,2S,5S,6R,9S,10S,18S)-18-methoxy-5-methyl-15-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadec-13-ene-6-carboxylate (PubChem CID 124921824) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl (1R,2S,5S,6R,9S,10S,18S)-18-methoxy-5-methyl-15-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadec-13-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S,6R,9S,10S,18S)-18-methoxy-5-methyl-15-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadec-13-ene-6-carboxylate
PubChem CID124921824
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Namemethyl (1R,2S,5S,6R,9S,10S,18S)-18-methoxy-5-methyl-15-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadec-13-ene-6-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@]23CCC2=CC(=O)CC[C@]21[C@@H](OC)O3
InChIInChI=1S/C22H30O5/c1-20-9-8-17-21-10-7-14(23)12-13(21)6-11-22(17,27-19(21)26-3)16(20)5-4-15(20)18(24)25-2/h12,15-17,19H,4-11H2,1-3H3/t15-,16-,17-,19-,20+,21-,22-/m0/s1
InChIKeyRWKSXLXAGGNKPV-BAMNERMJSA-N
XLogP3.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1R,2S,5S,6R,9S,10S,18S)-18-methoxy-5-methyl-15-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadec-13-ene-6-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,5S,6S,9R,10R,13R,18S)-13-hydroxy-18-methoxy-5-methyl-15-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylate
CID 99576541
(1R,2S,5S,6R,9S,10S,13R,18R)-13-hydroxy-6-(2-hydroxyacetyl)-18-methoxy-5-methyl-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-one
CID 124911206
methyl (8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 67859726
ethane;6-ethanimidoyl-5-methylpentacyclo[8.7.0.01,13.02,10.05,9]heptadec-13-en-15-one
CID 168883991
potassium;3-[(2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid;sulfane
CID 169424605
17-acetyl-8,10,13-trimethyl-1,2,7,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione
CID 157026692
[13-hydroxy-18-methoxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-15-yl] acetate
CID 5073665
methyl 4,7-dioxotricyclo[6.2.2.01,6]dodec-5-ene-10-carboxylate
CID 102105474
methyl 2-[(1S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-1-yl]acetate
CID 11127877
(8S,9S,10R,13S,14S)-8,10,13-trimethyl-17-methylidene-1,2,6,7,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 67122222
methyl (8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22295169
methyl (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-carboxylate
CID 22295170

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S,6R,9S,10S,18S)-18-methoxy-5-methyl-15-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadec-13-ene-6-carboxylate?
The IUPAC name of methyl (1R,2S,5S,6R,9S,10S,18S)-18-methoxy-5-methyl-15-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadec-13-ene-6-carboxylate (CID 124921824) is methyl (1R,2S,5S,6R,9S,10S,18S)-18-methoxy-5-methyl-15-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadec-13-ene-6-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S,6R,9S,10S,18S)-18-methoxy-5-methyl-15-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadec-13-ene-6-carboxylate?
The canonical SMILES for methyl (1R,2S,5S,6R,9S,10S,18S)-18-methoxy-5-methyl-15-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadec-13-ene-6-carboxylate is COC(=O)[C@@H]1CC[C@H]2[C@]1(C)CC[C@@H]1[C@]23CCC2=CC(=O)CC[C@]21[C@@H](OC)O3.
What is the InChIKey of methyl (1R,2S,5S,6R,9S,10S,18S)-18-methoxy-5-methyl-15-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadec-13-ene-6-carboxylate?
The InChIKey is RWKSXLXAGGNKPV-BAMNERMJSA-N. The full InChI is InChI=1S/C22H30O5/c1-20-9-8-17-21-10-7-14(23)12-13(21)6-11-22(17,27-19(21)26-3)16(20)5-4-15(20)18(24)25-2/h12,15-17,19H,4-11H2,1-3H3/t15-,16-,17-,19-,20+,21-,22-/m0/s1.
What are the key properties of methyl (1R,2S,5S,6R,9S,10S,18S)-18-methoxy-5-methyl-15-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadec-13-ene-6-carboxylate?
methyl (1R,2S,5S,6R,9S,10S,18S)-18-methoxy-5-methyl-15-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadec-13-ene-6-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S,6R,9S,10S,18S)-18-methoxy-5-methyl-15-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadec-13-ene-6-carboxylate is sourced from PubChem (CID 124921824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).