[(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

C64H94N4O19 — CID 88881872

About [(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

[(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 (PubChem CID 88881872) has the molecular formula C64H94N4O19 and a molecular weight of 1223.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 88881872
• Molecular Formula: C64H94N4O19
• Molecular Weight: 1223.46 g/mol
• Exact Mass: 1222.65
• IUPAC Name: [(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
• SMILES: CC(=O)OCC1O[C@@H](O[C@@H]2C(COC(C)=O)O[C@@H](O[C@@H]3C(COC(C)=O)O[C@@H](n4cc(CN5C[C@@H](C)C[C@H]6O[C@]7(CC[C@@H]8C(=C7C)C[C@H]7[C@H]8CC=C8C[C@@H](O)CC[C@@]87C)[C@H](C)[C@@H]65)nn4)[C@@H](OC(C)=O)C3C)[C@@H](OC(C)=O)C2C)[C@@H](OC(C)=O)C(C)[C@@H]1C
• InChI: InChI=1S/C64H94N4O19/c1-30-21-50-54(36(7)64(87-50)20-18-46-47-16-15-43-22-45(75)17-19-63(43,14)49(47)23-48(46)35(64)6)67(24-30)25-44-26-68(66-65-44)60-57(79-40(11)72)33(4)55(52(82-60)28-77-38(9)70)85-62-59(81-42(13)74)34(5)56(53(84-62)29-78-39(10)71)86-61-58(80-41(12)73)32(3)31(2)51(83-61)27-76-37(8)69/h15,26,30-34,36,45-47,49-62,75H,16-25,27-29H2,1-14H3/t30-,31-,32?,33?,34?,36+,45-,46-,47-,49-,50+,51?,52?,53?,54-,55-,56-,57-,58-,59-,60+,61-,62-,63-,64-/m0/s1
• InChIKey: ZLMGNMAHURYNIO-IOFYYNEKSA-N
• XLogP: 6.65
• TPSA: 267.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1223.46
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC(=O)OCC1O[C@@H](O[C@@H]2C(COC(C)=O)O[C@@H](O[C@@H]3C(COC(C)=O)O[C@@H](n4cc(CN5C[C@@H](C)C[C@H]6O[C@]7(CC[C@@H]8C(=C7C)C[C@H]7[C@H]8CC=C8C[C@@H](O)CC[C@@]87C)[C@H](C)[C@@H]65)nn4)[C@@H](OC(C)=O)C3C)[C@@H](OC(C)=O)C2C)[C@@H](OC(C)=O)C(C)[C@@H]1C.

What is the InChIKey of [(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?

The InChIKey is ZLMGNMAHURYNIO-IOFYYNEKSA-N. The full InChI is InChI=1S/C64H94N4O19/c1-30-21-50-54(36(7)64(87-50)20-18-46-47-16-15-43-22-45(75)17-19-63(43,14)49(47)23-48(46)35(64)6)67(24-30)25-44-26-68(66-65-44)60-57(79-40(11)72)33(4)55(52(82-60)28-77-38(9)70)85-62-59(81-42(13)74)34(5)56(53(84-62)29-78-39(10)71)86-61-58(80-41(12)73)32(3)31(2)51(83-61)27-76-37(8)69/h15,26,30-34,36,45-47,49-62,75H,16-25,27-29H2,1-14H3/t30-,31-,32?,33?,34?,36+,45-,46-,47-,49-,50+,51?,52?,53?,54-,55-,56-,57-,58-,59-,60+,61-,62-,63-,64-/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 1223.46 g/mol, XLogP of 6.65, 16 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 88881872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).