(9R,10R,18R,20S)-20-[[(2S,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]methyl]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one

C44H72O13 — CID 162992848

IUPAC(9R,10R,18R,20S)-20-[[(2S,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]methyl]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
SMILESCOC[C@H](O)C[C@H]1O[C@@](O)(C[C@@H]2C[C@H](OC)CCCC=C(C)C=C[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3O)[C@H](C)C=C(C)C=C(C)C=C(C)C(=O)O2)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C44H72O13/c1-25-14-12-13-15-34(52-10)22-35(23-44(50)31(7)38(46)30(6)37(57-44)21-33(45)24-51-9)55-42(49)29(5)20-27(3)18-26(2)19-28(4)36(17-16-25)56-43-40(48)39(47)41(53-11)32(8)54-43/h14,16-20,28,30-41,43,45-48,50H,12-13,15,21-24H2,1-11H3/t28-,30+,31-,32+,33-,34-,35+,36-,37-,38+,39+,40+,41+,43+,44+/m1/s1
InChIKeyGGXHGNNMBHOQLR-KFCINYEESA-N
MW809.05 g/mol
LogP4.84
Rot. Bonds10

About (9R,10R,18R,20S)-20-[[(2S,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]methyl]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one

(9R,10R,18R,20S)-20-[[(2S,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]methyl]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one (PubChem CID 162992848) has the molecular formula C44H72O13 and a molecular weight of 809.05 g/mol. Its IUPAC name is (9R,10R,18R,20S)-20-[[(2S,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]methyl]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one.

Molecular Properties

Compound Name(9R,10R,18R,20S)-20-[[(2S,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]methyl]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
PubChem CID162992848
Molecular FormulaC44H72O13
Molecular Weight809.05 g/mol
Exact Mass808.50
IUPAC Name(9R,10R,18R,20S)-20-[[(2S,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]methyl]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
SMILESCOC[C@H](O)C[C@H]1O[C@@](O)(C[C@@H]2C[C@H](OC)CCCC=C(C)C=C[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3O)[C@H](C)C=C(C)C=C(C)C=C(C)C(=O)O2)[C@H](C)[C@@H](O)[C@H]1C
InChIInChI=1S/C44H72O13/c1-25-14-12-13-15-34(52-10)22-35(23-44(50)31(7)38(46)30(6)37(57-44)21-33(45)24-51-9)55-42(49)29(5)20-27(3)18-26(2)19-28(4)36(17-16-25)56-43-40(48)39(47)41(53-11)32(8)54-43/h14,16-20,28,30-41,43,45-48,50H,12-13,15,21-24H2,1-11H3/t28-,30+,31-,32+,33-,34-,35+,36-,37-,38+,39+,40+,41+,43+,44+/m1/s1
InChIKeyGGXHGNNMBHOQLR-KFCINYEESA-N
XLogP4.84
TPSA182.83 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.05
LogP ≤ 54.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze (9R,10R,18R,20S)-20-[[(2S,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]methyl]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one with MolForge

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Related Compounds

(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(R)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
CID 11411327
4-[(2R,3S,4S,5S,6S)-2-[[(9S,10R,17S,18S,20S)-20-[(S)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-2-oxo-1-oxacycloicosa-3,5,7,11,13-pentaen-10-yl]oxy]-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy-4-oxobutanoic acid
CID 156580523
[(2S,4S,5R,8E,10E,12R,13R,14E,16E,18E)-2-[(R)-acetyloxy-[(2R,3R,4S,5S,6R)-4-acetyloxy-6-[(2R)-2-acetyloxy-3-methoxypropyl]-2-hydroxy-3,5-dimethyloxan-2-yl]methyl]-12-[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-1-oxacycloicosa-8,10,14,16,18-pentaen-5-yl] acetate
CID 177436266
21-[2,4-dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17,20-dihydroxy-18-methoxy-3,5,9,13-tetramethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one
CID 163170072
4-[2-[[20-[[2,4-dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-2-oxo-1-oxacycloicosa-3,5,7,11,13-pentaen-10-yl]oxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl]oxy-4-oxobutanoic acid
CID 139587988
[(2S,4S,5S,8E,10E,12R,13R,14E,16E,18E)-2-[(R)-acetyloxy-[(2R,3R,4S,5S,6R)-4-acetyloxy-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-acetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-2-hydroxy-3,5-dimethyloxan-2-yl]methyl]-12-[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-1-oxacycloicosa-8,10,14,16,18-pentaen-5-yl] acetate
CID 11105238
(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(R)-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-hydroxymethyl]-17-hydroxy-18-methoxy-10-[(2S,3S,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]oxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
CID 11343959
(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
CID 11272352
(3E,5E,7R,8S,9S,11E,13E,15S,16R)-8-hydroxy-16-[(2S,3R,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-4-hydroxy-2-methoxy-5-methyl-6-propan-2-yloxan-2-yl]pentan-2-yl]-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 132551685
20-[(1S)-1-[(2S,3R,4R,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-2,4-dihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-10-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-7-(hydroxymethyl)-5,18-dimethoxy-3,9,11,13,15-pentamethyl-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one
CID 171319475
(3Z,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(2S,3R,4S)-4-[(2R,4R,5S,6R)-4-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy-2-hydroxy-5-methyl-6-propan-2-yloxan-2-yl]-3-hydroxypentan-2-yl]-8-hydroxy-3,15-dimethoxy-5,7,9,11-tetramethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 163285950
(3Z,5E,7S,8R,9S,10R,11R,13E,15E,17S,18R)-9-ethyl-8,10-dihydroxy-18-[(2R,3S,4S)-3-hydroxy-4-[(2R,4R,5S,6R)-2-hydroxy-5-methyl-6-[(E)-prop-1-enyl]-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]pentan-2-yl]-3,17-dimethoxy-5,7,11,13-tetramethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
CID 162976026

Frequently Asked Questions

What is the IUPAC name of (9R,10R,18R,20S)-20-[[(2S,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]methyl]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one?
The IUPAC name of (9R,10R,18R,20S)-20-[[(2S,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]methyl]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one (CID 162992848) is (9R,10R,18R,20S)-20-[[(2S,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]methyl]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one.
What is the SMILES notation for (9R,10R,18R,20S)-20-[[(2S,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]methyl]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one?
The canonical SMILES for (9R,10R,18R,20S)-20-[[(2S,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]methyl]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one is COC[C@H](O)C[C@H]1O[C@@](O)(C[C@@H]2C[C@H](OC)CCCC=C(C)C=C[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3O)[C@H](C)C=C(C)C=C(C)C=C(C)C(=O)O2)[C@H](C)[C@@H](O)[C@H]1C.
What is the InChIKey of (9R,10R,18R,20S)-20-[[(2S,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]methyl]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one?
The InChIKey is GGXHGNNMBHOQLR-KFCINYEESA-N. The full InChI is InChI=1S/C44H72O13/c1-25-14-12-13-15-34(52-10)22-35(23-44(50)31(7)38(46)30(6)37(57-44)21-33(45)24-51-9)55-42(49)29(5)20-27(3)18-26(2)19-28(4)36(17-16-25)56-43-40(48)39(47)41(53-11)32(8)54-43/h14,16-20,28,30-41,43,45-48,50H,12-13,15,21-24H2,1-11H3/t28-,30+,31-,32+,33-,34-,35+,36-,37-,38+,39+,40+,41+,43+,44+/m1/s1.
What are the key properties of (9R,10R,18R,20S)-20-[[(2S,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]methyl]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one?
(9R,10R,18R,20S)-20-[[(2S,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]methyl]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one has a molecular weight of 809.05 g/mol, XLogP of 4.84, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,10R,18R,20S)-20-[[(2S,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]methyl]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one is sourced from PubChem (CID 162992848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).