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

C22H32O6 — CID 99576541

IUPACmethyl (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
SMILESCOC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23CC[C@@]2(O)CC(=O)CC[C@]12[C@@H](OC)O3
InChIInChI=1S/C22H32O6/c1-19-8-7-16-21-9-6-13(23)12-20(21,25)10-11-22(16,28-18(21)27-3)15(19)5-4-14(19)17(24)26-2/h14-16,18,25H,4-12H2,1-3H3/t14-,15-,16-,18+,19-,20-,21-,22-/m1/s1
InChIKeyVLMLLACKDSNIAO-MCXFVLADSA-N
MW392.49 g/mol
LogP2.61
Rot. Bonds2

About 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

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 (PubChem CID 99576541) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID99576541
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23CC[C@@]2(O)CC(=O)CC[C@]12[C@@H](OC)O3
InChIInChI=1S/C22H32O6/c1-19-8-7-16-21-9-6-13(23)12-20(21,25)10-11-22(16,28-18(21)27-3)15(19)5-4-14(19)17(24)26-2/h14-16,18,25H,4-12H2,1-3H3/t14-,15-,16-,18+,19-,20-,21-,22-/m1/s1
InChIKeyVLMLLACKDSNIAO-MCXFVLADSA-N
XLogP2.61
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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 (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
[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
[(1R,2S,5S,6R,9S,10S,13R,15S,18S)-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] 3,5-dinitrobenzoate
CID 124919717
[(1R,2S,5R,6R,9S,10S,13R,15S,18S)-13,15-dihydroxy-5-methyl-6-(5-oxo-2H-furan-3-yl)-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-18-yl] acetate
CID 125031830
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
methyl 2,2-dihydroxy-5-oxocyclohexane-1-carboxylate
CID 142657753
methyl (5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-3,11-dioxo-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 99571399
(6R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylic acid
CID 45044754
(1R,2S,5S,6R,9S,10S,13R,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecane-6-carboxylic acid
CID 124921882
[(1R,2S,5R,6R,9S,10S,13R,15S,18R)-13,18-dihydroxy-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 124920502

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23CC[C@@]2(O)CC(=O)CC[C@]12[C@@H](OC)O3.
What is the InChIKey of 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?
The InChIKey is VLMLLACKDSNIAO-MCXFVLADSA-N. The full InChI is InChI=1S/C22H32O6/c1-19-8-7-16-21-9-6-13(23)12-20(21,25)10-11-22(16,28-18(21)27-3)15(19)5-4-14(19)17(24)26-2/h14-16,18,25H,4-12H2,1-3H3/t14-,15-,16-,18+,19-,20-,21-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 392.49 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99576541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).