[(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

C44H62N4O11 — CID 70876335

About [(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

[(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 (PubChem CID 70876335) has the molecular formula C44H62N4O11 and a molecular weight of 823.00 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 70876335
• Molecular Formula: C44H62N4O11
• Molecular Weight: 823.00 g/mol
• Exact Mass: 822.44
• IUPAC Name: [(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
• SMILES: CC(=O)OCC1O[C@@H](n2cc(CN3C[C@@H](C)C[C@H]4O[C@]5(CC[C@@H]6C(=C5C)CC5[C@H]6CC=C6C[C@@H](O)CC[C@@]65C)[C@H](C)[C@@H]43)nn2)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C44H62N4O11/c1-22-15-36-38(24(3)44(59-36)14-12-32-33-10-9-29-16-31(53)11-13-43(29,8)35(33)17-34(32)23(44)2)47(18-22)19-30-20-48(46-45-30)42-41(57-28(7)52)40(56-27(6)51)39(55-26(5)50)37(58-42)21-54-25(4)49/h9,20,22,24,31-33,35-42,53H,10-19,21H2,1-8H3/t22-,24+,31-,32-,33-,35?,36+,37?,38-,39+,40?,41?,42+,43-,44-/m0/s1
• InChIKey: KLSXLLZWCIRXCP-DYPSRPSZSA-N
• XLogP: 4.76
• TPSA: 177.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.00
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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 [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC(=O)OCC1O[C@@H](n2cc(CN3C[C@@H](C)C[C@H]4O[C@]5(CC[C@@H]6C(=C5C)CC5[C@H]6CC=C6C[C@@H](O)CC[C@@]65C)[C@H](C)[C@@H]43)nn2)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(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?

The InChIKey is KLSXLLZWCIRXCP-DYPSRPSZSA-N. The full InChI is InChI=1S/C44H62N4O11/c1-22-15-36-38(24(3)44(59-36)14-12-32-33-10-9-29-16-31(53)11-13-43(29,8)35(33)17-34(32)23(44)2)47(18-22)19-30-20-48(46-45-30)42-41(57-28(7)52)40(56-27(6)51)39(55-26(5)50)37(58-42)21-54-25(4)49/h9,20,22,24,31-33,35-42,53H,10-19,21H2,1-8H3/t22-,24+,31-,32-,33-,35?,36+,37?,38-,39+,40?,41?,42+,43-,44-/m0/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 823.00 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 70876335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).