[(3R,6R)-4,5-diacetyloxy-6-[4-[[(4R,5S,8S,10R,12R,15S,16S,21S,24R)-21-hydroxy-8,24-dimethyl-11-oxa-6-azaheptacyclo[13.11.0.02,12.04,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]methyl]triazol-1-yl]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C55H74N4O19 — CID 89053996

IUPAC[(3R,6R)-4,5-diacetyloxy-6-[4-[[(4R,5S,8S,10R,12R,15S,16S,21S,24R)-21-hydroxy-8,24-dimethyl-11-oxa-6-azaheptacyclo[13.11.0.02,12.04,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]methyl]triazol-1-yl]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](n2cc(CN3C[C@@H](C)C[C@H]4O[C@@]56CC[C@@H]7C(=C5C[C@@H]6[C@@H]43)CC3[C@H]7CC=C4C[C@@H](O)CC[C@@]43C)nn2)C(OC(C)=O)C(OC(C)=O)[C@@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C55H74N4O19/c1-25-16-42-45(41-19-40-38-18-39-37(36(38)13-15-55(40,41)78-42)11-10-33-17-35(67)12-14-54(33,39)9)58(20-25)21-34-22-59(57-56-34)52-50(73-31(7)65)48(71-29(5)63)47(43(75-52)23-68-26(2)60)77-53-51(74-32(8)66)49(72-30(6)64)46(70-28(4)62)44(76-53)24-69-27(3)61/h10,22,25,35-37,39,41-53,67H,11-21,23-24H2,1-9H3/t25-,35-,36-,37-,39?,41+,42+,43?,44?,45-,46-,47+,48?,49?,50?,51?,52+,53-,54-,55-/m0/s1
InChIKeyOQCUNRVIZSVHQJ-PCHJIRGBSA-N
MW1095.21 g/mol
LogP3.66
Rot. Bonds14

About [(3R,6R)-4,5-diacetyloxy-6-[4-[[(4R,5S,8S,10R,12R,15S,16S,21S,24R)-21-hydroxy-8,24-dimethyl-11-oxa-6-azaheptacyclo[13.11.0.02,12.04,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]methyl]triazol-1-yl]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[(3R,6R)-4,5-diacetyloxy-6-[4-[[(4R,5S,8S,10R,12R,15S,16S,21S,24R)-21-hydroxy-8,24-dimethyl-11-oxa-6-azaheptacyclo[13.11.0.02,12.04,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]methyl]triazol-1-yl]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 89053996) has the molecular formula C55H74N4O19 and a molecular weight of 1095.21 g/mol. Its IUPAC name is [(3R,6R)-4,5-diacetyloxy-6-[4-[[(4R,5S,8S,10R,12R,15S,16S,21S,24R)-21-hydroxy-8,24-dimethyl-11-oxa-6-azaheptacyclo[13.11.0.02,12.04,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]methyl]triazol-1-yl]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-4,5-diacetyloxy-6-[4-[[(4R,5S,8S,10R,12R,15S,16S,21S,24R)-21-hydroxy-8,24-dimethyl-11-oxa-6-azaheptacyclo[13.11.0.02,12.04,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]methyl]triazol-1-yl]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID89053996
Molecular FormulaC55H74N4O19
Molecular Weight1095.21 g/mol
Exact Mass1094.49
IUPAC Name[(3R,6R)-4,5-diacetyloxy-6-[4-[[(4R,5S,8S,10R,12R,15S,16S,21S,24R)-21-hydroxy-8,24-dimethyl-11-oxa-6-azaheptacyclo[13.11.0.02,12.04,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]methyl]triazol-1-yl]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](n2cc(CN3C[C@@H](C)C[C@H]4O[C@@]56CC[C@@H]7C(=C5C[C@@H]6[C@@H]43)CC3[C@H]7CC=C4C[C@@H](O)CC[C@@]43C)nn2)C(OC(C)=O)C(OC(C)=O)[C@@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C55H74N4O19/c1-25-16-42-45(41-19-40-38-18-39-37(36(38)13-15-55(40,41)78-42)11-10-33-17-35(67)12-14-54(33,39)9)58(20-25)21-34-22-59(57-56-34)52-50(73-31(7)65)48(71-29(5)63)47(43(75-52)23-68-26(2)60)77-53-51(74-32(8)66)49(72-30(6)64)46(70-28(4)62)44(76-53)24-69-27(3)61/h10,22,25,35-37,39,41-53,67H,11-21,23-24H2,1-9H3/t25-,35-,36-,37-,39?,41+,42+,43?,44?,45-,46-,47+,48?,49?,50?,51?,52+,53-,54-,55-/m0/s1
InChIKeyOQCUNRVIZSVHQJ-PCHJIRGBSA-N
XLogP3.66
TPSA275.20 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.21
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [(3R,6R)-4,5-diacetyloxy-6-[4-[[(4R,5S,8S,10R,12R,15S,16S,21S,24R)-21-hydroxy-8,24-dimethyl-11-oxa-6-azaheptacyclo[13.11.0.02,12.04,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]methyl]triazol-1-yl]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(3R,6R)-6-[4-[[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]methyl]triazol-1-yl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 70876335
[(3R,4S,6R)-6-[4-[[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]methyl]triazol-1-yl]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 70668287
[(3S,5S,6S)-6-[(3S,5S,6R)-6-[(3S,5S,6R)-6-[4-[[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]methyl]triazol-1-yl]-5-acetyloxy-2-(acetyloxymethyl)-4-methyloxan-3-yl]oxy-5-acetyloxy-2-(acetyloxymethyl)-4-methyloxan-3-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methyl acetate
CID 88881872
(2S,3S,5R)-2-[(3S,5S,6R)-6-[4-[[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]methyl]triazol-1-yl]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70668354
N-[(2R,5S)-2-[4-[[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]methyl]triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 70876152
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(iodomethyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 90669018
(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-4'-propylspiro[1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol
CID 58339699
1-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-aminoethanone;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide
CID 161314297
4'-(2-chloroethyl)-3',6',11,12b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol
CID 73048711
[(2S,3S,4R,5S,6S)-6-[4-[[[(4aR,5R,6aS,6bR,10S,12aR)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 86574157
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[2-[(1S,2S,4S,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]oxyethyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate
CID 25227806
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[4-[[4-[2,7-dibromo-9-[4-[[1-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]triazol-4-yl]methoxy]phenyl]fluoren-9-yl]phenoxy]methyl]triazol-1-yl]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 101499955

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-4,5-diacetyloxy-6-[4-[[(4R,5S,8S,10R,12R,15S,16S,21S,24R)-21-hydroxy-8,24-dimethyl-11-oxa-6-azaheptacyclo[13.11.0.02,12.04,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]methyl]triazol-1-yl]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6R)-4,5-diacetyloxy-6-[4-[[(4R,5S,8S,10R,12R,15S,16S,21S,24R)-21-hydroxy-8,24-dimethyl-11-oxa-6-azaheptacyclo[13.11.0.02,12.04,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]methyl]triazol-1-yl]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 89053996) is [(3R,6R)-4,5-diacetyloxy-6-[4-[[(4R,5S,8S,10R,12R,15S,16S,21S,24R)-21-hydroxy-8,24-dimethyl-11-oxa-6-azaheptacyclo[13.11.0.02,12.04,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]methyl]triazol-1-yl]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-4,5-diacetyloxy-6-[4-[[(4R,5S,8S,10R,12R,15S,16S,21S,24R)-21-hydroxy-8,24-dimethyl-11-oxa-6-azaheptacyclo[13.11.0.02,12.04,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]methyl]triazol-1-yl]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-4,5-diacetyloxy-6-[4-[[(4R,5S,8S,10R,12R,15S,16S,21S,24R)-21-hydroxy-8,24-dimethyl-11-oxa-6-azaheptacyclo[13.11.0.02,12.04,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]methyl]triazol-1-yl]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](n2cc(CN3C[C@@H](C)C[C@H]4O[C@@]56CC[C@@H]7C(=C5C[C@@H]6[C@@H]43)CC3[C@H]7CC=C4C[C@@H](O)CC[C@@]43C)nn2)C(OC(C)=O)C(OC(C)=O)[C@@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(3R,6R)-4,5-diacetyloxy-6-[4-[[(4R,5S,8S,10R,12R,15S,16S,21S,24R)-21-hydroxy-8,24-dimethyl-11-oxa-6-azaheptacyclo[13.11.0.02,12.04,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]methyl]triazol-1-yl]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is OQCUNRVIZSVHQJ-PCHJIRGBSA-N. The full InChI is InChI=1S/C55H74N4O19/c1-25-16-42-45(41-19-40-38-18-39-37(36(38)13-15-55(40,41)78-42)11-10-33-17-35(67)12-14-54(33,39)9)58(20-25)21-34-22-59(57-56-34)52-50(73-31(7)65)48(71-29(5)63)47(43(75-52)23-68-26(2)60)77-53-51(74-32(8)66)49(72-30(6)64)46(70-28(4)62)44(76-53)24-69-27(3)61/h10,22,25,35-37,39,41-53,67H,11-21,23-24H2,1-9H3/t25-,35-,36-,37-,39?,41+,42+,43?,44?,45-,46-,47+,48?,49?,50?,51?,52+,53-,54-,55-/m0/s1.
What are the key properties of [(3R,6R)-4,5-diacetyloxy-6-[4-[[(4R,5S,8S,10R,12R,15S,16S,21S,24R)-21-hydroxy-8,24-dimethyl-11-oxa-6-azaheptacyclo[13.11.0.02,12.04,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]methyl]triazol-1-yl]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
[(3R,6R)-4,5-diacetyloxy-6-[4-[[(4R,5S,8S,10R,12R,15S,16S,21S,24R)-21-hydroxy-8,24-dimethyl-11-oxa-6-azaheptacyclo[13.11.0.02,12.04,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]methyl]triazol-1-yl]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1095.21 g/mol, XLogP of 3.66, 14 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-4,5-diacetyloxy-6-[4-[[(4R,5S,8S,10R,12R,15S,16S,21S,24R)-21-hydroxy-8,24-dimethyl-11-oxa-6-azaheptacyclo[13.11.0.02,12.04,12.05,10.016,25.019,24]hexacosa-1,18-dien-6-yl]methyl]triazol-1-yl]-3-[(2S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 89053996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).