[(2R,3S,4R,5R,6S)-2-[(1R,2E,4E,8S,9S,14E,16E,18E,20R)-11-[(R)-[(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]-hydroxymethyl]-8-hydroxy-9-methoxy-4,14,16,18,20-pentamethyl-13-oxocycloicosa-2,4,14,16,18-pentaen-1-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate

C66H102O21 — CID 46882479

IUPAC[(2R,3S,4R,5R,6S)-2-[(1R,2E,4E,8S,9S,14E,16E,18E,20R)-11-[(R)-[(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]-hydroxymethyl]-8-hydroxy-9-methoxy-4,14,16,18,20-pentamethyl-13-oxocycloicosa-2,4,14,16,18-pentaen-1-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate
SMILESCOC[C@@H](CC1O[C@@](O)([C@H](O)C2CC(=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]3OC(=O)c3ccccc3)/C=C/C(C)=C/CC[C@H](O)[C@@H](OC)C2)[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/C66H102O21/c1-35-20-19-23-48(67)52(77-13)30-46(29-49(68)38(4)27-36(2)26-37(3)28-39(5)50(25-24-35)84-64-60(58(71)59(79-15)43(9)82-64)86-63(73)45-21-17-16-18-22-45)61(72)66(75)41(7)56(69)40(6)51(87-66)31-47(34-76-12)83-55-33-65(11,74)62(44(10)81-55)85-54-32-53(78-14)57(70)42(8)80-54/h16-18,20-22,24-28,39-44,46-48,50-62,64,67,69-72,74-75H,19,23,29-34H2,1-15H3/b25-24+,35-20+,36-26+,37-28+,38-27+/t39-,40+,41-,42-,43+,44+,46?,47-,48+,50-,51?,52+,53-,54+,55+,56+,57-,58-,59+,60+,61-,62+,64+,65+,66-/m1/s1
InChIKeyHTZSGRKELWPYHA-BRNUHCTCSA-N
MW1231.52 g/mol
LogP6.12
Rot. Bonds17

About [(2R,3S,4R,5R,6S)-2-[(1R,2E,4E,8S,9S,14E,16E,18E,20R)-11-[(R)-[(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]-hydroxymethyl]-8-hydroxy-9-methoxy-4,14,16,18,20-pentamethyl-13-oxocycloicosa-2,4,14,16,18-pentaen-1-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate

[(2R,3S,4R,5R,6S)-2-[(1R,2E,4E,8S,9S,14E,16E,18E,20R)-11-[(R)-[(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]-hydroxymethyl]-8-hydroxy-9-methoxy-4,14,16,18,20-pentamethyl-13-oxocycloicosa-2,4,14,16,18-pentaen-1-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate (PubChem CID 46882479) has the molecular formula C66H102O21 and a molecular weight of 1231.52 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-2-[(1R,2E,4E,8S,9S,14E,16E,18E,20R)-11-[(R)-[(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]-hydroxymethyl]-8-hydroxy-9-methoxy-4,14,16,18,20-pentamethyl-13-oxocycloicosa-2,4,14,16,18-pentaen-1-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-2-[(1R,2E,4E,8S,9S,14E,16E,18E,20R)-11-[(R)-[(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]-hydroxymethyl]-8-hydroxy-9-methoxy-4,14,16,18,20-pentamethyl-13-oxocycloicosa-2,4,14,16,18-pentaen-1-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate
PubChem CID46882479
Molecular FormulaC66H102O21
Molecular Weight1231.52 g/mol
Exact Mass1230.69
IUPAC Name[(2R,3S,4R,5R,6S)-2-[(1R,2E,4E,8S,9S,14E,16E,18E,20R)-11-[(R)-[(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]-hydroxymethyl]-8-hydroxy-9-methoxy-4,14,16,18,20-pentamethyl-13-oxocycloicosa-2,4,14,16,18-pentaen-1-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate
SMILESCOC[C@@H](CC1O[C@@](O)([C@H](O)C2CC(=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]3OC(=O)c3ccccc3)/C=C/C(C)=C/CC[C@H](O)[C@@H](OC)C2)[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/C66H102O21/c1-35-20-19-23-48(67)52(77-13)30-46(29-49(68)38(4)27-36(2)26-37(3)28-39(5)50(25-24-35)84-64-60(58(71)59(79-15)43(9)82-64)86-63(73)45-21-17-16-18-22-45)61(72)66(75)41(7)56(69)40(6)51(87-66)31-47(34-76-12)83-55-33-65(11,74)62(44(10)81-55)85-54-32-53(78-14)57(70)42(8)80-54/h16-18,20-22,24-28,39-44,46-48,50-62,64,67,69-72,74-75H,19,23,29-34H2,1-15H3/b25-24+,35-20+,36-26+,37-28+,38-27+/t39-,40+,41-,42-,43+,44+,46?,47-,48+,50-,51?,52+,53-,54+,55+,56+,57-,58-,59+,60+,61-,62+,64+,65+,66-/m1/s1
InChIKeyHTZSGRKELWPYHA-BRNUHCTCSA-N
XLogP6.12
TPSA286.51 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001231.52
LogP ≤ 56.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Analyze [(2R,3S,4R,5R,6S)-2-[(1R,2E,4E,8S,9S,14E,16E,18E,20R)-11-[(R)-[(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]-hydroxymethyl]-8-hydroxy-9-methoxy-4,14,16,18,20-pentamethyl-13-oxocycloicosa-2,4,14,16,18-pentaen-1-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-2-[(1R,2E,4E,8S,9S,14E,16E,18E,20R)-11-[(R)-[(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]-hydroxymethyl]-8-hydroxy-9-methoxy-4,14,16,18,20-pentamethyl-13-oxocycloicosa-2,4,14,16,18-pentaen-1-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4R,5R,6S)-2-[(1R,2E,4E,8S,9S,14E,16E,18E,20R)-11-[(R)-[(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]-hydroxymethyl]-8-hydroxy-9-methoxy-4,14,16,18,20-pentamethyl-13-oxocycloicosa-2,4,14,16,18-pentaen-1-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate (CID 46882479) is [(2R,3S,4R,5R,6S)-2-[(1R,2E,4E,8S,9S,14E,16E,18E,20R)-11-[(R)-[(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]-hydroxymethyl]-8-hydroxy-9-methoxy-4,14,16,18,20-pentamethyl-13-oxocycloicosa-2,4,14,16,18-pentaen-1-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-2-[(1R,2E,4E,8S,9S,14E,16E,18E,20R)-11-[(R)-[(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]-hydroxymethyl]-8-hydroxy-9-methoxy-4,14,16,18,20-pentamethyl-13-oxocycloicosa-2,4,14,16,18-pentaen-1-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-2-[(1R,2E,4E,8S,9S,14E,16E,18E,20R)-11-[(R)-[(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]-hydroxymethyl]-8-hydroxy-9-methoxy-4,14,16,18,20-pentamethyl-13-oxocycloicosa-2,4,14,16,18-pentaen-1-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate is COC[C@@H](CC1O[C@@](O)([C@H](O)C2CC(=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]3OC(=O)c3ccccc3)/C=C/C(C)=C/CC[C@H](O)[C@@H](OC)C2)[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 [(2R,3S,4R,5R,6S)-2-[(1R,2E,4E,8S,9S,14E,16E,18E,20R)-11-[(R)-[(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]-hydroxymethyl]-8-hydroxy-9-methoxy-4,14,16,18,20-pentamethyl-13-oxocycloicosa-2,4,14,16,18-pentaen-1-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate?
The InChIKey is HTZSGRKELWPYHA-BRNUHCTCSA-N. The full InChI is InChI=1S/C66H102O21/c1-35-20-19-23-48(67)52(77-13)30-46(29-49(68)38(4)27-36(2)26-37(3)28-39(5)50(25-24-35)84-64-60(58(71)59(79-15)43(9)82-64)86-63(73)45-21-17-16-18-22-45)61(72)66(75)41(7)56(69)40(6)51(87-66)31-47(34-76-12)83-55-33-65(11,74)62(44(10)81-55)85-54-32-53(78-14)57(70)42(8)80-54/h16-18,20-22,24-28,39-44,46-48,50-62,64,67,69-72,74-75H,19,23,29-34H2,1-15H3/b25-24+,35-20+,36-26+,37-28+,38-27+/t39-,40+,41-,42-,43+,44+,46?,47-,48+,50-,51?,52+,53-,54+,55+,56+,57-,58-,59+,60+,61-,62+,64+,65+,66-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-2-[(1R,2E,4E,8S,9S,14E,16E,18E,20R)-11-[(R)-[(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]-hydroxymethyl]-8-hydroxy-9-methoxy-4,14,16,18,20-pentamethyl-13-oxocycloicosa-2,4,14,16,18-pentaen-1-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate?
[(2R,3S,4R,5R,6S)-2-[(1R,2E,4E,8S,9S,14E,16E,18E,20R)-11-[(R)-[(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]-hydroxymethyl]-8-hydroxy-9-methoxy-4,14,16,18,20-pentamethyl-13-oxocycloicosa-2,4,14,16,18-pentaen-1-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate has a molecular weight of 1231.52 g/mol, XLogP of 6.12, 17 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-2-[(1R,2E,4E,8S,9S,14E,16E,18E,20R)-11-[(R)-[(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]-hydroxymethyl]-8-hydroxy-9-methoxy-4,14,16,18,20-pentamethyl-13-oxocycloicosa-2,4,14,16,18-pentaen-1-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 46882479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).