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

C44H72O15 — CID 10395724

IUPAC(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-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-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@H](O)[C@@H]2C[C@H](OC)[C@@H](O)CC/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
InChIInChI=1S/C44H72O15/c1-23-13-12-14-32(46)35(54-10)21-36(41(50)44(52)29(7)37(47)28(6)34(59-44)20-31(45)22-53-9)57-42(51)27(5)19-25(3)17-24(2)18-26(4)33(16-15-23)58-43-39(49)38(48)40(55-11)30(8)56-43/h13,15-19,26,28-41,43,45-50,52H,12,14,20-22H2,1-11H3/b16-15+,23-13+,24-18+,25-17+,27-19+/t26-,28+,29-,30+,31-,32+,33-,34-,35+,36+,37+,38+,39+,40+,41-,43+,44-/m1/s1
InChIKeyVIOPSZGEZNRNPI-BRCXTVLISA-N
MW841.05 g/mol
LogP2.78
Rot. Bonds10

About (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-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-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,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-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one (PubChem CID 10395724) has the molecular formula C44H72O15 and a molecular weight of 841.05 g/mol. Its IUPAC name is (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-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-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,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-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
PubChem CID10395724
Molecular FormulaC44H72O15
Molecular Weight841.05 g/mol
Exact Mass840.49
IUPAC Name(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-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-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@H](O)[C@@H]2C[C@H](OC)[C@@H](O)CC/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
InChIInChI=1S/C44H72O15/c1-23-13-12-14-32(46)35(54-10)21-36(41(50)44(52)29(7)37(47)28(6)34(59-44)20-31(45)22-53-9)57-42(51)27(5)19-25(3)17-24(2)18-26(4)33(16-15-23)58-43-39(49)38(48)40(55-11)30(8)56-43/h13,15-19,26,28-41,43,45-50,52H,12,14,20-22H2,1-11H3/b16-15+,23-13+,24-18+,25-17+,27-19+/t26-,28+,29-,30+,31-,32+,33-,34-,35+,36+,37+,38+,39+,40+,41-,43+,44-/m1/s1
InChIKeyVIOPSZGEZNRNPI-BRCXTVLISA-N
XLogP2.78
TPSA223.29 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.05
LogP ≤ 52.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze (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-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-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,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-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-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,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-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one (CID 10395724) is (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-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-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,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-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-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,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-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-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@H](O)[C@@H]2C[C@H](OC)[C@@H](O)CC/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.
What is the InChIKey of (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-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one?
The InChIKey is VIOPSZGEZNRNPI-BRCXTVLISA-N. The full InChI is InChI=1S/C44H72O15/c1-23-13-12-14-32(46)35(54-10)21-36(41(50)44(52)29(7)37(47)28(6)34(59-44)20-31(45)22-53-9)57-42(51)27(5)19-25(3)17-24(2)18-26(4)33(16-15-23)58-43-39(49)38(48)40(55-11)30(8)56-43/h13,15-19,26,28-41,43,45-50,52H,12,14,20-22H2,1-11H3/b16-15+,23-13+,24-18+,25-17+,27-19+/t26-,28+,29-,30+,31-,32+,33-,34-,35+,36+,37+,38+,39+,40+,41-,43+,44-/m1/s1.
What are the key properties of (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-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-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,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-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one has a molecular weight of 841.05 g/mol, XLogP of 2.78, 10 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one is sourced from PubChem (CID 10395724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).