(3E,5E,7E,9R,10R,11E,13E,18R,20S)-20-[(R)-[(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]-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

C58H96O20 — CID 11788090

IUPAC(3E,5E,7E,9R,10R,11E,13E,18R,20S)-20-[(R)-[(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]-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](C[C@H]1O[C@@](O)([C@H](O)[C@@H]2C[C@H](OC)CCC/C=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)O[C@H]1C[C@](C)(O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1
InChIInChI=1S/C58H96O20/c1-30-18-16-17-19-40(68-13)25-45(75-55(64)34(5)24-32(3)22-31(2)23-33(4)42(21-20-30)76-56-51(62)50(61)52(70-15)38(9)73-56)53(63)58(66)36(7)48(59)35(6)43(78-58)26-41(29-67-12)74-47-28-57(11,65)54(39(10)72-47)77-46-27-44(69-14)49(60)37(8)71-46/h18,20-24,33,35-54,56,59-63,65-66H,16-17,19,25-29H2,1-15H3/b21-20+,30-18+,31-23+,32-22+,34-24+/t33-,35+,36-,37-,38+,39+,40-,41-,42-,43-,44-,45+,46+,47+,48+,49-,50+,51+,52+,53-,54+,56+,57+,58-/m1/s1
InChIKeyCBFPSWROKQDVMQ-HETPTNIESA-N
MW1113.39 g/mol
LogP4.62
Rot. Bonds15

About (3E,5E,7E,9R,10R,11E,13E,18R,20S)-20-[(R)-[(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]-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

(3E,5E,7E,9R,10R,11E,13E,18R,20S)-20-[(R)-[(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]-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 11788090) has the molecular formula C58H96O20 and a molecular weight of 1113.39 g/mol. Its IUPAC name is (3E,5E,7E,9R,10R,11E,13E,18R,20S)-20-[(R)-[(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]-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(3E,5E,7E,9R,10R,11E,13E,18R,20S)-20-[(R)-[(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]-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 CID11788090
Molecular FormulaC58H96O20
Molecular Weight1113.39 g/mol
Exact Mass1112.65
IUPAC Name(3E,5E,7E,9R,10R,11E,13E,18R,20S)-20-[(R)-[(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]-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](C[C@H]1O[C@@](O)([C@H](O)[C@@H]2C[C@H](OC)CCC/C=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)O[C@H]1C[C@](C)(O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1
InChIInChI=1S/C58H96O20/c1-30-18-16-17-19-40(68-13)25-45(75-55(64)34(5)24-32(3)22-31(2)23-33(4)42(21-20-30)76-56-51(62)50(61)52(70-15)38(9)73-56)53(63)58(66)36(7)48(59)35(6)43(78-58)26-41(29-67-12)74-47-28-57(11,65)54(39(10)72-47)77-46-27-44(69-14)49(60)37(8)71-46/h18,20-24,33,35-54,56,59-63,65-66H,16-17,19,25-29H2,1-15H3/b21-20+,30-18+,31-23+,32-22+,34-24+/t33-,35+,36-,37-,38+,39+,40-,41-,42-,43-,44-,45+,46+,47+,48+,49-,50+,51+,52+,53-,54+,56+,57+,58-/m1/s1
InChIKeyCBFPSWROKQDVMQ-HETPTNIESA-N
XLogP4.62
TPSA269.44 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.39
LogP ≤ 54.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Analyze (3E,5E,7E,9R,10R,11E,13E,18R,20S)-20-[(R)-[(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]-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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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,9R,10R,11E,13E,18R,20S)-20-[(R)-[(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]-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 (3E,5E,7E,9R,10R,11E,13E,18R,20S)-20-[(R)-[(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]-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 11788090) is (3E,5E,7E,9R,10R,11E,13E,18R,20S)-20-[(R)-[(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]-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 (3E,5E,7E,9R,10R,11E,13E,18R,20S)-20-[(R)-[(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]-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 (3E,5E,7E,9R,10R,11E,13E,18R,20S)-20-[(R)-[(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]-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](C[C@H]1O[C@@](O)([C@H](O)[C@@H]2C[C@H](OC)CCC/C=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)O[C@H]1C[C@](C)(O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1.
What is the InChIKey of (3E,5E,7E,9R,10R,11E,13E,18R,20S)-20-[(R)-[(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]-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 CBFPSWROKQDVMQ-HETPTNIESA-N. The full InChI is InChI=1S/C58H96O20/c1-30-18-16-17-19-40(68-13)25-45(75-55(64)34(5)24-32(3)22-31(2)23-33(4)42(21-20-30)76-56-51(62)50(61)52(70-15)38(9)73-56)53(63)58(66)36(7)48(59)35(6)43(78-58)26-41(29-67-12)74-47-28-57(11,65)54(39(10)72-47)77-46-27-44(69-14)49(60)37(8)71-46/h18,20-24,33,35-54,56,59-63,65-66H,16-17,19,25-29H2,1-15H3/b21-20+,30-18+,31-23+,32-22+,34-24+/t33-,35+,36-,37-,38+,39+,40-,41-,42-,43-,44-,45+,46+,47+,48+,49-,50+,51+,52+,53-,54+,56+,57+,58-/m1/s1.
What are the key properties of (3E,5E,7E,9R,10R,11E,13E,18R,20S)-20-[(R)-[(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]-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?
(3E,5E,7E,9R,10R,11E,13E,18R,20S)-20-[(R)-[(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]-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 1113.39 g/mol, XLogP of 4.62, 15 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,9R,10R,11E,13E,18R,20S)-20-[(R)-[(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]-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 11788090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).