[(3R,5R,6S,10S,12R,14R,15S,18R,19R,22S,23R)-5,22-dihydroxy-6-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate

C31H42O10 — CID 101421378

IUPAC[(3R,5R,6S,10S,12R,14R,15S,18R,19R,22S,23R)-5,22-dihydroxy-6-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate
SMILESCO[C@H]1CCO[C@H]2O[C@@H]3C[C@@]4(C)C(=C[C@H]3O[C@@]21O)CC[C@@H]1[C@@H]4CC[C@]2(C)[C@@H](C3=CC(=O)OC3)C(OC(C)=O)C[C@]12O
InChIInChI=1S/C31H42O10/c1-16(32)39-23-14-30(34)20-6-5-18-12-21-22(40-27-31(35,41-21)24(36-4)8-10-37-27)13-28(18,2)19(20)7-9-29(30,3)26(23)17-11-25(33)38-15-17/h11-12,19-24,26-27,34-35H,5-10,13-15H2,1-4H3/t19-,20+,21+,22+,23?,24-,26-,27-,28-,29+,30-,31+/m0/s1
InChIKeyMFHMNLHEXIOVTG-SRNSRVPMSA-N
MW574.67 g/mol
LogP2.55
Rot. Bonds3

About [(3R,5R,6S,10S,12R,14R,15S,18R,19R,22S,23R)-5,22-dihydroxy-6-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate

[(3R,5R,6S,10S,12R,14R,15S,18R,19R,22S,23R)-5,22-dihydroxy-6-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate (PubChem CID 101421378) has the molecular formula C31H42O10 and a molecular weight of 574.67 g/mol. Its IUPAC name is [(3R,5R,6S,10S,12R,14R,15S,18R,19R,22S,23R)-5,22-dihydroxy-6-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate.

Molecular Properties

Compound Name[(3R,5R,6S,10S,12R,14R,15S,18R,19R,22S,23R)-5,22-dihydroxy-6-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate
PubChem CID101421378
Molecular FormulaC31H42O10
Molecular Weight574.67 g/mol
Exact Mass574.28
IUPAC Name[(3R,5R,6S,10S,12R,14R,15S,18R,19R,22S,23R)-5,22-dihydroxy-6-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate
SMILESCO[C@H]1CCO[C@H]2O[C@@H]3C[C@@]4(C)C(=C[C@H]3O[C@@]21O)CC[C@@H]1[C@@H]4CC[C@]2(C)[C@@H](C3=CC(=O)OC3)C(OC(C)=O)C[C@]12O
InChIInChI=1S/C31H42O10/c1-16(32)39-23-14-30(34)20-6-5-18-12-21-22(40-27-31(35,41-21)24(36-4)8-10-37-27)13-28(18,2)19(20)7-9-29(30,3)26(23)17-11-25(33)38-15-17/h11-12,19-24,26-27,34-35H,5-10,13-15H2,1-4H3/t19-,20+,21+,22+,23?,24-,26-,27-,28-,29+,30-,31+/m0/s1
InChIKeyMFHMNLHEXIOVTG-SRNSRVPMSA-N
XLogP2.55
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.67
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3R,5R,6S,10S,12R,14R,15S,18R,19R,22S,23R)-5,22-dihydroxy-6-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate with MolForge

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Related Compounds

[10,22-dihydroxy-9-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate
CID 163062526
[(3R,5S,7R,9R,10S,12R,14R,15S,18R,19R,20S,22S,23R)-10,22-dihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate
CID 16736470
3-[(3R,5S,9S,10S,12R,14R,15S,18R,19R,22S,23R)-10,22-dihydroxy-9-methoxy-14,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-19-yl]-2H-furan-5-one
CID 15454172
[(3R,5S,7R,9S,10S,12R,14S,15S,18R,19R,20R,22S,23R)-20-acetyloxy-14-formyl-10,22-dihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1(25)-en-9-yl] acetate
CID 162934390
[(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,20R,22S,23R)-9,10,22-trihydroxy-14-(hydroxymethyl)-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-20-yl] acetate
CID 71465059
[(3R,5R,8R,9S,10S,13R,14R,16R,17R)-16-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 99568674
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-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 13370866
[(1R,3R,5R,8R,9S,10S,13R,14S,16S,17R)-1,3,14-trihydroxy-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-16-yl] acetate
CID 162982755
(1R,3S,4S,7R,8R,11S,12S,17S,19R,23R,27S)-11-hydroxy-3,7-dimethyl-8-(5-oxo-2H-furan-3-yl)-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacos-15-en-6-one
CID 163019828
[(3S,5S,8R,9S,10S,13R,14S,16S,17R)-3-[[(3aR,4S,6R,7aR)-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-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-16-yl] acetate
CID 71574130
[(3R,5R,8R,9R,10R,13R,14R,16R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-piperidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
CID 146468854
[(3S,5R,10S,13R,14S,16S)-3-[(2S,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-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-16-yl] acetate
CID 12537

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,6S,10S,12R,14R,15S,18R,19R,22S,23R)-5,22-dihydroxy-6-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate?
The IUPAC name of [(3R,5R,6S,10S,12R,14R,15S,18R,19R,22S,23R)-5,22-dihydroxy-6-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate (CID 101421378) is [(3R,5R,6S,10S,12R,14R,15S,18R,19R,22S,23R)-5,22-dihydroxy-6-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate.
What is the SMILES notation for [(3R,5R,6S,10S,12R,14R,15S,18R,19R,22S,23R)-5,22-dihydroxy-6-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate?
The canonical SMILES for [(3R,5R,6S,10S,12R,14R,15S,18R,19R,22S,23R)-5,22-dihydroxy-6-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate is CO[C@H]1CCO[C@H]2O[C@@H]3C[C@@]4(C)C(=C[C@H]3O[C@@]21O)CC[C@@H]1[C@@H]4CC[C@]2(C)[C@@H](C3=CC(=O)OC3)C(OC(C)=O)C[C@]12O.
What is the InChIKey of [(3R,5R,6S,10S,12R,14R,15S,18R,19R,22S,23R)-5,22-dihydroxy-6-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate?
The InChIKey is MFHMNLHEXIOVTG-SRNSRVPMSA-N. The full InChI is InChI=1S/C31H42O10/c1-16(32)39-23-14-30(34)20-6-5-18-12-21-22(40-27-31(35,41-21)24(36-4)8-10-37-27)13-28(18,2)19(20)7-9-29(30,3)26(23)17-11-25(33)38-15-17/h11-12,19-24,26-27,34-35H,5-10,13-15H2,1-4H3/t19-,20+,21+,22+,23?,24-,26-,27-,28-,29+,30-,31+/m0/s1.
What are the key properties of [(3R,5R,6S,10S,12R,14R,15S,18R,19R,22S,23R)-5,22-dihydroxy-6-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate?
[(3R,5R,6S,10S,12R,14R,15S,18R,19R,22S,23R)-5,22-dihydroxy-6-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate has a molecular weight of 574.67 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,6S,10S,12R,14R,15S,18R,19R,22S,23R)-5,22-dihydroxy-6-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,9,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate is sourced from PubChem (CID 101421378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).