(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S,21R)-21-[(2R,3R,4S,5R)-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]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17,20-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one

C58H96O21 — CID 16760498

IUPAC(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S,21R)-21-[(2R,3R,4S,5R)-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]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17,20-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one
SMILESCOC[C@@H](CC1O[C@@](O)([C@@H]2OC(=O)/C(C)=C/C(C)=C/C(C)=C/[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3O)/C=C/C(C)=C/CC[C@H](O)[C@@H](OC)C[C@@H]2O)[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/C58H96O21/c1-29-17-16-18-40(59)44(69-13)25-41(60)54(78-55(65)33(5)23-31(3)21-30(2)22-32(4)42(20-19-29)76-56-51(64)50(63)52(71-15)37(9)74-56)58(67)35(7)48(61)34(6)43(79-58)24-39(28-68-12)75-47-27-57(11,66)53(38(10)73-47)77-46-26-45(70-14)49(62)36(8)72-46/h17,19-23,32,34-54,56,59-64,66-67H,16,18,24-28H2,1-15H3/b20-19+,29-17+,30-22+,31-21+,33-23+/t32-,34+,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
InChIKeyBGIXVQPJBLGABA-DFTYRMFRSA-N
MW1129.38 g/mol
LogP3.59
Rot. Bonds14

About (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S,21R)-21-[(2R,3R,4S,5R)-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]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17,20-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one

(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S,21R)-21-[(2R,3R,4S,5R)-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]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17,20-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one (PubChem CID 16760498) has the molecular formula C58H96O21 and a molecular weight of 1129.38 g/mol. Its IUPAC name is (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S,21R)-21-[(2R,3R,4S,5R)-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]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17,20-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one.

Molecular Properties

Compound Name(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S,21R)-21-[(2R,3R,4S,5R)-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]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17,20-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one
PubChem CID16760498
Molecular FormulaC58H96O21
Molecular Weight1129.38 g/mol
Exact Mass1128.64
IUPAC Name(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S,21R)-21-[(2R,3R,4S,5R)-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]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17,20-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one
SMILESCOC[C@@H](CC1O[C@@](O)([C@@H]2OC(=O)/C(C)=C/C(C)=C/C(C)=C/[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3O)/C=C/C(C)=C/CC[C@H](O)[C@@H](OC)C[C@@H]2O)[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/C58H96O21/c1-29-17-16-18-40(59)44(69-13)25-41(60)54(78-55(65)33(5)23-31(3)21-30(2)22-32(4)42(20-19-29)76-56-51(64)50(63)52(71-15)37(9)74-56)58(67)35(7)48(61)34(6)43(79-58)24-39(28-68-12)75-47-27-57(11,66)53(38(10)73-47)77-46-26-45(70-14)49(62)36(8)72-46/h17,19-23,32,34-54,56,59-64,66-67H,16,18,24-28H2,1-15H3/b20-19+,29-17+,30-22+,31-21+,33-23+/t32-,34+,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
InChIKeyBGIXVQPJBLGABA-DFTYRMFRSA-N
XLogP3.59
TPSA289.67 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.38
LogP ≤ 53.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Analyze (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S,21R)-21-[(2R,3R,4S,5R)-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]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17,20-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacyclohenicosa-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,17S,18S,20S,21R)-21-[(2R,3R,4S,5R)-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]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17,20-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one?
The IUPAC name of (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S,21R)-21-[(2R,3R,4S,5R)-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]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17,20-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one (CID 16760498) is (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S,21R)-21-[(2R,3R,4S,5R)-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]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17,20-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one.
What is the SMILES notation for (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S,21R)-21-[(2R,3R,4S,5R)-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]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17,20-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one?
The canonical SMILES for (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S,21R)-21-[(2R,3R,4S,5R)-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]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17,20-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one is COC[C@@H](CC1O[C@@](O)([C@@H]2OC(=O)/C(C)=C/C(C)=C/C(C)=C/[C@@H](C)[C@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3O)/C=C/C(C)=C/CC[C@H](O)[C@@H](OC)C[C@@H]2O)[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,17S,18S,20S,21R)-21-[(2R,3R,4S,5R)-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]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17,20-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one?
The InChIKey is BGIXVQPJBLGABA-DFTYRMFRSA-N. The full InChI is InChI=1S/C58H96O21/c1-29-17-16-18-40(59)44(69-13)25-41(60)54(78-55(65)33(5)23-31(3)21-30(2)22-32(4)42(20-19-29)76-56-51(64)50(63)52(71-15)37(9)74-56)58(67)35(7)48(61)34(6)43(79-58)24-39(28-68-12)75-47-27-57(11,66)53(38(10)73-47)77-46-26-45(70-14)49(62)36(8)72-46/h17,19-23,32,34-54,56,59-64,66-67H,16,18,24-28H2,1-15H3/b20-19+,29-17+,30-22+,31-21+,33-23+/t32-,34+,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,17S,18S,20S,21R)-21-[(2R,3R,4S,5R)-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]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17,20-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one?
(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S,21R)-21-[(2R,3R,4S,5R)-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]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17,20-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one has a molecular weight of 1129.38 g/mol, XLogP of 3.59, 14 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S,21R)-21-[(2R,3R,4S,5R)-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]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17,20-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one is sourced from PubChem (CID 16760498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).