[(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

C32H44O10 — CID 16736470

IUPAC[(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
SMILESCO[C@@H]1C[C@@H](C)O[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)[C@@H](OC(C)=O)C[C@]56O)[C@@]4(C)C[C@H]3O[C@]21O
InChIInChI=1S/C32H44O10/c1-16-10-25(37-5)32(36)28(39-16)41-22-12-19-6-7-21-20(29(19,3)13-23(22)42-32)8-9-30(4)27(18-11-26(34)38-15-18)24(40-17(2)33)14-31(21,30)35/h11-12,16,20-25,27-28,35-36H,6-10,13-15H2,1-5H3/t16-,20+,21-,22-,23-,24+,25-,27+,28+,29+,30-,31+,32+/m1/s1
InChIKeyCTLHRQFAFGUEQH-HAVIGHGVSA-N
MW588.69 g/mol
LogP2.94
Rot. Bonds3

About [(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

[(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 (PubChem CID 16736470) has the molecular formula C32H44O10 and a molecular weight of 588.69 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID16736470
Molecular FormulaC32H44O10
Molecular Weight588.69 g/mol
Exact Mass588.29
IUPAC Name[(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
SMILESCO[C@@H]1C[C@@H](C)O[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)[C@@H](OC(C)=O)C[C@]56O)[C@@]4(C)C[C@H]3O[C@]21O
InChIInChI=1S/C32H44O10/c1-16-10-25(37-5)32(36)28(39-16)41-22-12-19-6-7-21-20(29(19,3)13-23(22)42-32)8-9-30(4)27(18-11-26(34)38-15-18)24(40-17(2)33)14-31(21,30)35/h11-12,16,20-25,27-28,35-36H,6-10,13-15H2,1-5H3/t16-,20+,21-,22-,23-,24+,25-,27+,28+,29+,30-,31+,32+/m1/s1
InChIKeyCTLHRQFAFGUEQH-HAVIGHGVSA-N
XLogP2.94
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.69
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(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 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,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
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
9,10,17,22-tetrahydroxy-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-16-one
CID 162860617
[(1S,3S,5S,7S,9S,10S,12R,14R,15S,18R,19S,22S,23R)-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]pentacosan-9-yl] acetate
CID 154496199
[(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,2S,3S,4R,5S,6R,9R,10R,12S,16R,18S,20R,22R,23S,25R)-4-acetyloxy-9,23-dihydroxy-22-methoxy-1,5,20-trimethyl-6-(5-oxooxolan-3-yl)-11,17,19,24-tetraoxaheptacyclo[12.12.0.02,10.05,9.010,12.016,25.018,23]hexacos-14-en-3-yl] acetate
CID 23259906
[(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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@@H]1C[C@@H](C)O[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)[C@@H](OC(C)=O)C[C@]56O)[C@@]4(C)C[C@H]3O[C@]21O.
What is the InChIKey of [(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?
The InChIKey is CTLHRQFAFGUEQH-HAVIGHGVSA-N. The full InChI is InChI=1S/C32H44O10/c1-16-10-25(37-5)32(36)28(39-16)41-22-12-19-6-7-21-20(29(19,3)13-23(22)42-32)8-9-30(4)27(18-11-26(34)38-15-18)24(40-17(2)33)14-31(21,30)35/h11-12,16,20-25,27-28,35-36H,6-10,13-15H2,1-5H3/t16-,20+,21-,22-,23-,24+,25-,27+,28+,29+,30-,31+,32+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 588.69 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 16736470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).