benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3',6',10,11b-tetramethyl-3-methylsulfonyloxyspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate

C71H100N2O10S — CID 158577040

About benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3',6',10,11b-tetramethyl-3-methylsulfonyloxyspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate

benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3',6',10,11b-tetramethyl-3-methylsulfonyloxyspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate (PubChem CID 158577040) has the molecular formula C71H100N2O10S and a molecular weight of 1173.65 g/mol. Its IUPAC name is benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3',6',10,11b-tetramethyl-3-methylsulfonyloxyspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate.

Molecular Properties

• Compound Name: benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3',6',10,11b-tetramethyl-3-methylsulfonyloxyspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate
• PubChem CID: 158577040
• Molecular Formula: C71H100N2O10S
• Molecular Weight: 1173.65 g/mol
• Exact Mass: 1172.71
• IUPAC Name: benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3',6',10,11b-tetramethyl-3-methylsulfonyloxyspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate
• SMILES: CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN(C(=O)OCc3ccccc3)[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@@H](OS(C)(=O)=O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN(C(=O)OCc3ccccc3)[C@H]1[C@H]2C
• InChI: InChI=1S/C36H51NO6S.C35H49NO4/c1-22-17-32-33(37(20-22)34(38)41-21-25-9-7-6-8-10-25)24(3)36(42-32)16-14-28-29-12-11-26-18-27(43-44(5,39)40)13-15-35(26,4)31(29)19-30(28)23(36)2;1-21-16-31-32(36(19-21)33(38)39-20-24-8-6-5-7-9-24)23(3)35(40-31)15-13-27-28-11-10-25-17-26(37)12-14-34(25,4)30(28)18-29(27)22(35)2/h6-10,22,24,26-29,31-33H,11-21H2,1-5H3;5-9,21,23,25-28,30-32,37H,10-20H2,1-4H3/t22-,24+,26+,27-,28-,29-,31-,32+,33-,35-,36-;21-,23+,25+,26-,27-,28-,30-,31+,32-,34-,35-/m00/s1
• InChIKey: HSUCZZRPVPRCDS-IZWFZGMWSA-N
• XLogP: 14.25
• TPSA: 141.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1173.65
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3',6',10,11b-tetramethyl-3-methylsulfonyloxyspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate?

The IUPAC name of benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3',6',10,11b-tetramethyl-3-methylsulfonyloxyspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate (CID 158577040) is benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3',6',10,11b-tetramethyl-3-methylsulfonyloxyspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate.

What is the SMILES notation for benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3',6',10,11b-tetramethyl-3-methylsulfonyloxyspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate?

The canonical SMILES for benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3',6',10,11b-tetramethyl-3-methylsulfonyloxyspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate is CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN(C(=O)OCc3ccccc3)[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@@H](OS(C)(=O)=O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN(C(=O)OCc3ccccc3)[C@H]1[C@H]2C.

What is the InChIKey of benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3',6',10,11b-tetramethyl-3-methylsulfonyloxyspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate?

The InChIKey is HSUCZZRPVPRCDS-IZWFZGMWSA-N. The full InChI is InChI=1S/C36H51NO6S.C35H49NO4/c1-22-17-32-33(37(20-22)34(38)41-21-25-9-7-6-8-10-25)24(3)36(42-32)16-14-28-29-12-11-26-18-27(43-44(5,39)40)13-15-35(26,4)31(29)19-30(28)23(36)2;1-21-16-31-32(36(19-21)33(38)39-20-24-8-6-5-7-9-24)23(3)35(40-31)15-13-27-28-11-10-25-17-26(37)12-14-34(25,4)30(28)18-29(27)22(35)2/h6-10,22,24,26-29,31-33H,11-21H2,1-5H3;5-9,21,23,25-28,30-32,37H,10-20H2,1-4H3/t22-,24+,26+,27-,28-,29-,31-,32+,33-,35-,36-;21-,23+,25+,26-,27-,28-,30-,31+,32-,34-,35-/m00/s1.

What are the key properties of benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3',6',10,11b-tetramethyl-3-methylsulfonyloxyspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate?

benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3',6',10,11b-tetramethyl-3-methylsulfonyloxyspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate has a molecular weight of 1173.65 g/mol, XLogP of 14.25, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3',6',10,11b-tetramethyl-3-methylsulfonyloxyspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9R,11aS,11bS)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,4a,5,6,6a,6b,7,8,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate is sourced from PubChem (CID 158577040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).