(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

C22H32O6 — CID 124911206

IUPAC(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
SMILESCO[C@@H]1O[C@]23CC[C@@]4(O)CC(=O)CC[C@]14[C@@H]2CC[C@]1(C)[C@H](C(=O)CO)CC[C@@H]13
InChIInChI=1S/C22H32O6/c1-19-7-6-17-21-8-5-13(24)11-20(21,26)9-10-22(17,28-18(21)27-2)16(19)4-3-14(19)15(25)12-23/h14,16-18,23,26H,3-12H2,1-2H3/t14-,16-,17-,18+,19+,20+,21-,22-/m0/s1
InChIKeyKBOHKNKCARNXLE-OREHGWOGSA-N
MW392.49 g/mol
LogP2.00
Rot. Bonds3

About (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

(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 (PubChem CID 124911206) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124911206
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name(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
SMILESCO[C@@H]1O[C@]23CC[C@@]4(O)CC(=O)CC[C@]14[C@@H]2CC[C@]1(C)[C@H](C(=O)CO)CC[C@@H]13
InChIInChI=1S/C22H32O6/c1-19-7-6-17-21-8-5-13(24)11-20(21,26)9-10-22(17,28-18(21)27-2)16(19)4-3-14(19)15(25)12-23/h14,16-18,23,26H,3-12H2,1-2H3/t14-,16-,17-,18+,19+,20+,21-,22-/m0/s1
InChIKeyKBOHKNKCARNXLE-OREHGWOGSA-N
XLogP2.00
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 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
[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 (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
[(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
[2-[(1R,2S,5S,6R,9S,10R,13S,15R)-15-acetyloxy-13-hydroxy-5-methyl-18-oxo-19-oxapentacyclo[8.7.2.01,13.02,10.05,9]nonadecan-6-yl]-2-oxoethyl] acetate
CID 125032115
(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
(8S,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 70355928
[(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
(5R,6S,8S,9S,10R,13S,14S,17S)-6-bromo-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 70355355
(8S,9S,10R,13S,14S,17S)-6-bromo-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 70355358

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1O[C@]23CC[C@@]4(O)CC(=O)CC[C@]14[C@@H]2CC[C@]1(C)[C@H](C(=O)CO)CC[C@@H]13.
What is the InChIKey of (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?
The InChIKey is KBOHKNKCARNXLE-OREHGWOGSA-N. The full InChI is InChI=1S/C22H32O6/c1-19-7-6-17-21-8-5-13(24)11-20(21,26)9-10-22(17,28-18(21)27-2)16(19)4-3-14(19)15(25)12-23/h14,16-18,23,26H,3-12H2,1-2H3/t14-,16-,17-,18+,19+,20+,21-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 392.49 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124911206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).