(1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene];(1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-sulfonamide;benzyl N-chlorosulfonylcarbamate

C66H95ClN8O8S2 — CID 161085940

About (1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene];(1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-sulfonamide;benzyl N-chlorosulfonylcarbamate

(1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene];(1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-sulfonamide;benzyl N-chlorosulfonylcarbamate (PubChem CID 161085940) has the molecular formula C66H95ClN8O8S2 and a molecular weight of 1228.12 g/mol. Its IUPAC name is (1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene];(1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-sulfonamide;benzyl N-chlorosulfonylcarbamate.

Molecular Properties

• Compound Name: (1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene];(1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-sulfonamide;benzyl N-chlorosulfonylcarbamate
• PubChem CID: 161085940
• Molecular Formula: C66H95ClN8O8S2
• Molecular Weight: 1228.12 g/mol
• Exact Mass: 1226.64
• IUPAC Name: (1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene];(1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-sulfonamide;benzyl N-chlorosulfonylcarbamate
• SMILES: CC1=C2C[C@H]3[C@@H](CC[C@@H]4Cc5[nH]ncc5C[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(S(N)(=O)=O)[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CC[C@@H]4Cc5[nH]ncc5C[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C.O=C(NS(=O)(=O)Cl)OCc1ccccc1
• InChI: InChI=1S/C29H44N4O3S.C29H43N3O.C8H8ClNO4S/c1-16-9-26-27(33(15-16)37(30,34)35)18(3)29(36-26)8-7-21-22-6-5-20-10-25-19(14-31-32-25)13-28(20,4)24(22)11-23(21)17(2)12-29;1-16-9-26-27(30-14-16)18(3)29(33-26)8-7-21-22-6-5-20-10-25-19(15-31-32-25)13-28(20,4)24(22)11-23(21)17(2)12-29;9-15(12,13)10-8(11)14-6-7-4-2-1-3-5-7/h14,16,18,20-22,24,26-27H,5-13,15H2,1-4H3,(H,31,32)(H2,30,34,35);15-16,18,20-22,24,26-27,30H,5-14H2,1-4H3,(H,31,32);1-5H,6H2,(H,10,11)/t2*16-,18+,20+,21-,22-,24-,26+,27-,28-,29-;/m00./s1
• InChIKey: UGMXCNUTMUTRIG-GQUGRJDTSA-N
• XLogP: 11.21
• TPSA: 223.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.12
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene];(1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-sulfonamide;benzyl N-chlorosulfonylcarbamate?

The IUPAC name of (1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene];(1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-sulfonamide;benzyl N-chlorosulfonylcarbamate (CID 161085940) is (1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene];(1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-sulfonamide;benzyl N-chlorosulfonylcarbamate.

What is the SMILES notation for (1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene];(1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-sulfonamide;benzyl N-chlorosulfonylcarbamate?

The canonical SMILES for (1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene];(1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-sulfonamide;benzyl N-chlorosulfonylcarbamate is CC1=C2C[C@H]3[C@@H](CC[C@@H]4Cc5[nH]ncc5C[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(S(N)(=O)=O)[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CC[C@@H]4Cc5[nH]ncc5C[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C.O=C(NS(=O)(=O)Cl)OCc1ccccc1.

What is the InChIKey of (1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene];(1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-sulfonamide;benzyl N-chlorosulfonylcarbamate?

The InChIKey is UGMXCNUTMUTRIG-GQUGRJDTSA-N. The full InChI is InChI=1S/C29H44N4O3S.C29H43N3O.C8H8ClNO4S/c1-16-9-26-27(33(15-16)37(30,34)35)18(3)29(36-26)8-7-21-22-6-5-20-10-25-19(14-31-32-25)13-28(20,4)24(22)11-23(21)17(2)12-29;1-16-9-26-27(30-14-16)18(3)29(33-26)8-7-21-22-6-5-20-10-25-19(15-31-32-25)13-28(20,4)24(22)11-23(21)17(2)12-29;9-15(12,13)10-8(11)14-6-7-4-2-1-3-5-7/h14,16,18,20-22,24,26-27H,5-13,15H2,1-4H3,(H,31,32)(H2,30,34,35);15-16,18,20-22,24,26-27,30H,5-14H2,1-4H3,(H,31,32);1-5H,6H2,(H,10,11)/t2*16-,18+,20+,21-,22-,24-,26+,27-,28-,29-;/m00./s1.

What are the key properties of (1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene];(1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-sulfonamide;benzyl N-chlorosulfonylcarbamate?

(1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene];(1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-sulfonamide;benzyl N-chlorosulfonylcarbamate has a molecular weight of 1228.12 g/mol, XLogP of 11.21, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene];(1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]-4-sulfonamide;benzyl N-chlorosulfonylcarbamate is sourced from PubChem (CID 161085940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).