[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-19-oxo-19-[(1R,4S)-1,2,2-trimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclopentyl]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate

C68H92O21 — CID 102368140

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-19-oxo-19-[(1R,4S)-1,2,2-trimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclopentyl]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H]2CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]3(C)C[C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)CC3(C)C)C(C)(C)C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C68H92O21/c1-39(25-21-27-41(3)29-31-54-43(5)33-52(34-66(54,14)15)86-64-62(84-50(12)75)60(82-48(10)73)58(80-46(8)71)55(88-64)37-78-44(6)69)23-19-20-24-40(2)26-22-28-42(4)30-32-57(77)68(18)36-53(35-67(68,16)17)87-65-63(85-51(13)76)61(83-49(11)74)59(81-47(9)72)56(89-65)38-79-45(7)70/h19-32,52-53,55-56,58-65H,33-38H2,1-18H3/b20-19+,25-21+,26-22+,31-29+,32-30+,39-23+,40-24+,41-27+,42-28+/t52-,53+,55-,56-,58-,59-,60+,61+,62-,63-,64-,65-,68+/m1/s1
InChIKeyGAXLESBAJQXIPD-GROWBQHSSA-N
MW1245.46 g/mol
LogP10.02
Rot. Bonds25

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-19-oxo-19-[(1R,4S)-1,2,2-trimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclopentyl]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-19-oxo-19-[(1R,4S)-1,2,2-trimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclopentyl]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 102368140) has the molecular formula C68H92O21 and a molecular weight of 1245.46 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-19-oxo-19-[(1R,4S)-1,2,2-trimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclopentyl]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-19-oxo-19-[(1R,4S)-1,2,2-trimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclopentyl]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate
PubChem CID102368140
Molecular FormulaC68H92O21
Molecular Weight1245.46 g/mol
Exact Mass1244.61
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-19-oxo-19-[(1R,4S)-1,2,2-trimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclopentyl]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H]2CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]3(C)C[C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)CC3(C)C)C(C)(C)C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C68H92O21/c1-39(25-21-27-41(3)29-31-54-43(5)33-52(34-66(54,14)15)86-64-62(84-50(12)75)60(82-48(10)73)58(80-46(8)71)55(88-64)37-78-44(6)69)23-19-20-24-40(2)26-22-28-42(4)30-32-57(77)68(18)36-53(35-67(68,16)17)87-65-63(85-51(13)76)61(83-49(11)74)59(81-47(9)72)56(89-65)38-79-45(7)70/h19-32,52-53,55-56,58-65H,33-38H2,1-18H3/b20-19+,25-21+,26-22+,31-29+,32-30+,39-23+,40-24+,41-27+,42-28+/t52-,53+,55-,56-,58-,59-,60+,61+,62-,63-,64-,65-,68+/m1/s1
InChIKeyGAXLESBAJQXIPD-GROWBQHSSA-N
XLogP10.02
TPSA264.39 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.46
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-19-oxo-19-[(1R,4S)-1,2,2-trimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclopentyl]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E)-3-methyl-5-oxopenta-1,3-dienyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate
CID 10952892
(2E,4E,6E,8Z,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1S,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 162933258
(2E,4E,6E,8E,10E,12Z,14Z,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-1-[(1S,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
CID 162933255
2-(hydroxymethyl)-6-[3,5,5-trimethyl-4-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
CID 72809622
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[3,5,5-trimethyl-4-[(E)-3-oxobut-1-enyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl benzoate
CID 100999959
(2S,3R,4R,5R,6R)-2-methyl-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13Z,15Z,17E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
CID 139587196
[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] acetate
CID 73425495
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-4-[(3S)-3-acetyloxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate
CID 10864827
(3R,4R,5R,6S)-2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-methyloxane-3,4,5-triol
CID 151487686
(2S,3R,4R,5R,6S)-2-[(1R)-4-[(1E,3Z,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-methyloxane-3,4,5-triol
CID 162961379
2-trimethylsilylethyl 3,7-dimethyl-9-[2,6,6-trimethyl-3-[4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]cyclohexen-1-yl]nona-2,4,6,8-tetraenoate
CID 91398053
[2-[2-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)ethynyl]-18-[2-(hydroxymethyl)-1,2-dimethyl-4-oxocyclopentyl]-6,11,15-trimethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenyl] acetate
CID 162847927

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-19-oxo-19-[(1R,4S)-1,2,2-trimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclopentyl]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-19-oxo-19-[(1R,4S)-1,2,2-trimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclopentyl]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate (CID 102368140) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-19-oxo-19-[(1R,4S)-1,2,2-trimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclopentyl]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-19-oxo-19-[(1R,4S)-1,2,2-trimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclopentyl]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-19-oxo-19-[(1R,4S)-1,2,2-trimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclopentyl]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[C@]3(C)C[C@@H](O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)CC3(C)C)C(C)(C)C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-19-oxo-19-[(1R,4S)-1,2,2-trimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclopentyl]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is GAXLESBAJQXIPD-GROWBQHSSA-N. The full InChI is InChI=1S/C68H92O21/c1-39(25-21-27-41(3)29-31-54-43(5)33-52(34-66(54,14)15)86-64-62(84-50(12)75)60(82-48(10)73)58(80-46(8)71)55(88-64)37-78-44(6)69)23-19-20-24-40(2)26-22-28-42(4)30-32-57(77)68(18)36-53(35-67(68,16)17)87-65-63(85-51(13)76)61(83-49(11)74)59(81-47(9)72)56(89-65)38-79-45(7)70/h19-32,52-53,55-56,58-65H,33-38H2,1-18H3/b20-19+,25-21+,26-22+,31-29+,32-30+,39-23+,40-24+,41-27+,42-28+/t52-,53+,55-,56-,58-,59-,60+,61+,62-,63-,64-,65-,68+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-19-oxo-19-[(1R,4S)-1,2,2-trimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclopentyl]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-19-oxo-19-[(1R,4S)-1,2,2-trimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclopentyl]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1245.46 g/mol, XLogP of 10.02, 25 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-19-oxo-19-[(1R,4S)-1,2,2-trimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxycyclopentyl]nonadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 102368140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).