[(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

C25H34O7 — CID 124920502

IUPAC[(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
SMILESCC(=O)O[C@H]1CC[C@]23[C@H](O)O[C@]4(CC[C@@]2(O)C1)[C@H]3CC[C@]1(C)[C@H](C2=CC(=O)OC2)CC[C@@H]14
InChIInChI=1S/C25H34O7/c1-14(26)31-16-5-8-24-19-6-7-22(2)17(15-11-20(27)30-13-15)3-4-18(22)25(19,32-21(24)28)10-9-23(24,29)12-16/h11,16-19,21,28-29H,3-10,12-13H2,1-2H3/t16-,17-,18-,19-,21+,22+,23+,24-,25-/m0/s1
InChIKeyXLUGVKZDVVAUBL-NDJGQYKFSA-N
MW446.54 g/mol
LogP2.63
Rot. Bonds2

About [(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

[(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 (PubChem CID 124920502) has the molecular formula C25H34O7 and a molecular weight of 446.54 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID124920502
Molecular FormulaC25H34O7
Molecular Weight446.54 g/mol
Exact Mass446.23
IUPAC Name[(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
SMILESCC(=O)O[C@H]1CC[C@]23[C@H](O)O[C@]4(CC[C@@]2(O)C1)[C@H]3CC[C@]1(C)[C@H](C2=CC(=O)OC2)CC[C@@H]14
InChIInChI=1S/C25H34O7/c1-14(26)31-16-5-8-24-19-6-7-22(2)17(15-11-20(27)30-13-15)3-4-18(22)25(19,32-21(24)28)10-9-23(24,29)12-16/h11,16-19,21,28-29H,3-10,12-13H2,1-2H3/t16-,17-,18-,19-,21+,22+,23+,24-,25-/m0/s1
InChIKeyXLUGVKZDVVAUBL-NDJGQYKFSA-N
XLogP2.63
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[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,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
[(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
3-[(3S,5R,9R,10S,13R,14R,17S)-3,8-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 71307371
(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
(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
[(3R,5S,8S,9R,10R,12S,13R,14R,17S)-12-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 133126668
[(3S,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-12-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 13091675
[(3S,5R,8R,9S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 90473958
[(3R,5R,8S,9R,10S,13R,14S,17S)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124919602
[(3S,8S,9S,10R,13S,14R,17S)-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70627603
[(3R,5R,8R,9S,10R,13R,14S,17S)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124903908

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1CC[C@]23[C@H](O)O[C@]4(CC[C@@]2(O)C1)[C@H]3CC[C@]1(C)[C@H](C2=CC(=O)OC2)CC[C@@H]14.
What is the InChIKey of [(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?
The InChIKey is XLUGVKZDVVAUBL-NDJGQYKFSA-N. The full InChI is InChI=1S/C25H34O7/c1-14(26)31-16-5-8-24-19-6-7-22(2)17(15-11-20(27)30-13-15)3-4-18(22)25(19,32-21(24)28)10-9-23(24,29)12-16/h11,16-19,21,28-29H,3-10,12-13H2,1-2H3/t16-,17-,18-,19-,21+,22+,23+,24-,25-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 446.54 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 124920502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).