[(2R,3R,4S,5R,6R)-2-[[(1S,3S,4R,9S,12R,13S,16R,19S,20S,21S,22R)-12,21-dimethyl-20-(2-methylprop-1-enyl)-18,23-dioxahexacyclo[17.3.1.03,16.04,13.07,12.016,22]tricos-6-en-9-yl]oxy]-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate

C64H78O12 — CID 25208375

IUPAC[(2R,3R,4S,5R,6R)-2-[[(1S,3S,4R,9S,12R,13S,16R,19S,20S,21S,22R)-12,21-dimethyl-20-(2-methylprop-1-enyl)-18,23-dioxahexacyclo[17.3.1.03,16.04,13.07,12.016,22]tricos-6-en-9-yl]oxy]-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate
SMILESCOc1ccc(COC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@@H]8OC[C@@]6(CC[C@@H]54)[C@H]7[C@H](C)[C@H]8C=C(C)C)C3)[C@H](OC(=O)c3ccccc3)[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C64H78O12/c1-39(2)31-51-40(3)56-54-33-53-50-26-19-45-32-49(27-29-63(45,4)52(50)28-30-64(53,56)38-72-61(51)74-54)73-62-59(76-60(65)44-11-9-8-10-12-44)58(71-36-43-17-24-48(68-7)25-18-43)57(70-35-42-15-22-47(67-6)23-16-42)55(75-62)37-69-34-41-13-20-46(66-5)21-14-41/h8-25,31,40,49-59,61-62H,26-30,32-38H2,1-7H3/t40-,49+,50-,51-,52+,53+,54+,55-,56+,57-,58+,59-,61+,62-,63+,64-/m1/s1
InChIKeyNEWXYQNUHXJRFB-YAZPYKRZSA-N
MW1039.32 g/mol
LogP11.88
Rot. Bonds18

About [(2R,3R,4S,5R,6R)-2-[[(1S,3S,4R,9S,12R,13S,16R,19S,20S,21S,22R)-12,21-dimethyl-20-(2-methylprop-1-enyl)-18,23-dioxahexacyclo[17.3.1.03,16.04,13.07,12.016,22]tricos-6-en-9-yl]oxy]-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate

[(2R,3R,4S,5R,6R)-2-[[(1S,3S,4R,9S,12R,13S,16R,19S,20S,21S,22R)-12,21-dimethyl-20-(2-methylprop-1-enyl)-18,23-dioxahexacyclo[17.3.1.03,16.04,13.07,12.016,22]tricos-6-en-9-yl]oxy]-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate (PubChem CID 25208375) has the molecular formula C64H78O12 and a molecular weight of 1039.32 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[[(1S,3S,4R,9S,12R,13S,16R,19S,20S,21S,22R)-12,21-dimethyl-20-(2-methylprop-1-enyl)-18,23-dioxahexacyclo[17.3.1.03,16.04,13.07,12.016,22]tricos-6-en-9-yl]oxy]-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-2-[[(1S,3S,4R,9S,12R,13S,16R,19S,20S,21S,22R)-12,21-dimethyl-20-(2-methylprop-1-enyl)-18,23-dioxahexacyclo[17.3.1.03,16.04,13.07,12.016,22]tricos-6-en-9-yl]oxy]-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate
PubChem CID25208375
Molecular FormulaC64H78O12
Molecular Weight1039.32 g/mol
Exact Mass1038.55
IUPAC Name[(2R,3R,4S,5R,6R)-2-[[(1S,3S,4R,9S,12R,13S,16R,19S,20S,21S,22R)-12,21-dimethyl-20-(2-methylprop-1-enyl)-18,23-dioxahexacyclo[17.3.1.03,16.04,13.07,12.016,22]tricos-6-en-9-yl]oxy]-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate
SMILESCOc1ccc(COC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@@H]8OC[C@@]6(CC[C@@H]54)[C@H]7[C@H](C)[C@H]8C=C(C)C)C3)[C@H](OC(=O)c3ccccc3)[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C64H78O12/c1-39(2)31-51-40(3)56-54-33-53-50-26-19-45-32-49(27-29-63(45,4)52(50)28-30-64(53,56)38-72-61(51)74-54)73-62-59(76-60(65)44-11-9-8-10-12-44)58(71-36-43-17-24-48(68-7)25-18-43)57(70-35-42-15-22-47(67-6)23-16-42)55(75-62)37-69-34-41-13-20-46(66-5)21-14-41/h8-25,31,40,49-59,61-62H,26-30,32-38H2,1-7H3/t40-,49+,50-,51-,52+,53+,54+,55-,56+,57-,58+,59-,61+,62-,63+,64-/m1/s1
InChIKeyNEWXYQNUHXJRFB-YAZPYKRZSA-N
XLogP11.88
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.32
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-2-[[(1S,3S,4R,9S,12R,13S,16R,19S,20S,21S,22R)-12,21-dimethyl-20-(2-methylprop-1-enyl)-18,23-dioxahexacyclo[17.3.1.03,16.04,13.07,12.016,22]tricos-6-en-9-yl]oxy]-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate with MolForge

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Related Compounds

(3S,8R,9S,10R,13S)-10,13-dimethyl-3-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 135033263
[(2R,5R)-2-[[(3S,10R,13R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 135033955
[(2S,3R,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R)-6-hydroxy-10-(hydroxymethyl)-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxybenzoate
CID 10605608
[(2S,3R,4S,5S,6R)-6-[(2S,3S,4R,5R,6S)-2-[[(1S,2R,4S,6S,7R,8R,9S,10S,13S,14R,17R)-10-formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxybenzoate
CID 163194941
[(2S,3R,4R,5R)-6-[(2R,3R,4S,5S,6R)-2-[[(1R,2S,4S,6R,7S,8S,9R,10R,13S,14R,17S)-10-formyl-6-hydroxy-8,14-dimethyl-7-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] 4-hydroxybenzoate
CID 163187957
[3,4,5-tribenzoyloxy-6-[[6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methyl benzoate
CID 72964822
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[(4-methoxyphenyl)methoxymethyl]-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 171126488
(2R,3R,4R,5R,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 10259848
[(3R,5S,6S)-5-benzoyloxy-6-[(2R,3S,5R)-4-benzoyloxy-6-(sulfanyloxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3S,5S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2,4-dimethyloxan-3-yl] benzoate
CID 118018212
[(2R,3R,4S,5R,6S)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-hydroxy-2-phenyl-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 11355337
[(2R,3R,4S,5R,6R)-4-benzoyloxy-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-[(3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-3-hydroxy-5-[(2S,3R,4R,5S,6S)-3,4,5-tribenzoyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 11491840
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxolan-2-yl]methyl benzoate
CID 11445813

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[[(1S,3S,4R,9S,12R,13S,16R,19S,20S,21S,22R)-12,21-dimethyl-20-(2-methylprop-1-enyl)-18,23-dioxahexacyclo[17.3.1.03,16.04,13.07,12.016,22]tricos-6-en-9-yl]oxy]-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-2-[[(1S,3S,4R,9S,12R,13S,16R,19S,20S,21S,22R)-12,21-dimethyl-20-(2-methylprop-1-enyl)-18,23-dioxahexacyclo[17.3.1.03,16.04,13.07,12.016,22]tricos-6-en-9-yl]oxy]-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate (CID 25208375) is [(2R,3R,4S,5R,6R)-2-[[(1S,3S,4R,9S,12R,13S,16R,19S,20S,21S,22R)-12,21-dimethyl-20-(2-methylprop-1-enyl)-18,23-dioxahexacyclo[17.3.1.03,16.04,13.07,12.016,22]tricos-6-en-9-yl]oxy]-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[[(1S,3S,4R,9S,12R,13S,16R,19S,20S,21S,22R)-12,21-dimethyl-20-(2-methylprop-1-enyl)-18,23-dioxahexacyclo[17.3.1.03,16.04,13.07,12.016,22]tricos-6-en-9-yl]oxy]-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[[(1S,3S,4R,9S,12R,13S,16R,19S,20S,21S,22R)-12,21-dimethyl-20-(2-methylprop-1-enyl)-18,23-dioxahexacyclo[17.3.1.03,16.04,13.07,12.016,22]tricos-6-en-9-yl]oxy]-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate is COc1ccc(COC[C@H]2O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@@H]8OC[C@@]6(CC[C@@H]54)[C@H]7[C@H](C)[C@H]8C=C(C)C)C3)[C@H](OC(=O)c3ccccc3)[C@@H](OCc3ccc(OC)cc3)[C@@H]2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[[(1S,3S,4R,9S,12R,13S,16R,19S,20S,21S,22R)-12,21-dimethyl-20-(2-methylprop-1-enyl)-18,23-dioxahexacyclo[17.3.1.03,16.04,13.07,12.016,22]tricos-6-en-9-yl]oxy]-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate?
The InChIKey is NEWXYQNUHXJRFB-YAZPYKRZSA-N. The full InChI is InChI=1S/C64H78O12/c1-39(2)31-51-40(3)56-54-33-53-50-26-19-45-32-49(27-29-63(45,4)52(50)28-30-64(53,56)38-72-61(51)74-54)73-62-59(76-60(65)44-11-9-8-10-12-44)58(71-36-43-17-24-48(68-7)25-18-43)57(70-35-42-15-22-47(67-6)23-16-42)55(75-62)37-69-34-41-13-20-46(66-5)21-14-41/h8-25,31,40,49-59,61-62H,26-30,32-38H2,1-7H3/t40-,49+,50-,51-,52+,53+,54+,55-,56+,57-,58+,59-,61+,62-,63+,64-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-2-[[(1S,3S,4R,9S,12R,13S,16R,19S,20S,21S,22R)-12,21-dimethyl-20-(2-methylprop-1-enyl)-18,23-dioxahexacyclo[17.3.1.03,16.04,13.07,12.016,22]tricos-6-en-9-yl]oxy]-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate?
[(2R,3R,4S,5R,6R)-2-[[(1S,3S,4R,9S,12R,13S,16R,19S,20S,21S,22R)-12,21-dimethyl-20-(2-methylprop-1-enyl)-18,23-dioxahexacyclo[17.3.1.03,16.04,13.07,12.016,22]tricos-6-en-9-yl]oxy]-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate has a molecular weight of 1039.32 g/mol, XLogP of 11.88, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-2-[[(1S,3S,4R,9S,12R,13S,16R,19S,20S,21S,22R)-12,21-dimethyl-20-(2-methylprop-1-enyl)-18,23-dioxahexacyclo[17.3.1.03,16.04,13.07,12.016,22]tricos-6-en-9-yl]oxy]-4,5-bis[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxan-3-yl] benzoate is sourced from PubChem (CID 25208375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).