(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,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;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3-hydroxy-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]-4'-yl]ethyl]propane-1-sulfonamide

C65H106N4O6S — CID 123778628

About (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,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;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3-hydroxy-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]-4'-yl]ethyl]propane-1-sulfonamide

(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,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;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3-hydroxy-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]-4'-yl]ethyl]propane-1-sulfonamide (PubChem CID 123778628) has the molecular formula C65H106N4O6S and a molecular weight of 1071.65 g/mol. Its IUPAC name is (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,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;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3-hydroxy-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]-4'-yl]ethyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,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;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3-hydroxy-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]-4'-yl]ethyl]propane-1-sulfonamide
• PubChem CID: 123778628
• Molecular Formula: C65H106N4O6S
• Molecular Weight: 1071.65 g/mol
• Exact Mass: 1070.78
• IUPAC Name: (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,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;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3-hydroxy-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]-4'-yl]ethyl]propane-1-sulfonamide
• SMILES: CC1=C2C[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(CCN(C)C)[C@H]1[C@H]2C.CCCS(=O)(=O)NCCN1C[C@@H](C)C[C@H]2O[C@]3(CC[C@@H]4C(=C(C)C3)C[C@H]3[C@H]4CC=C4C[C@@H](O)CC[C@@]43C)[C@H](C)[C@@H]21
• InChI: InChI=1S/C33H54N2O4S.C32H52N2O2/c1-6-15-40(37,38)34-13-14-35-20-21(2)16-30-31(35)23(4)33(39-30)12-10-26-27-8-7-24-17-25(36)9-11-32(24,5)29(27)18-28(26)22(3)19-33;1-20-15-29-30(34(19-20)14-13-33(5)6)22(3)32(36-29)12-10-25-26-8-7-23-16-24(35)9-11-31(23,4)28(26)17-27(25)21(2)18-32/h7,21,23,25-27,29-31,34,36H,6,8-20H2,1-5H3;16,20,22,24-26,28-30,35H,7-15,17-19H2,1-6H3/t21-,23+,25-,26-,27-,29-,30+,31-,32-,33-;20-,22+,24-,25-,26-,28-,29+,30-,31-,32-/m00/s1
• InChIKey: SGBCIUGICOXZRI-LCEMXFIOSA-N
• XLogP: 11.10
• TPSA: 114.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1071.65
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,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;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3-hydroxy-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]-4'-yl]ethyl]propane-1-sulfonamide?

The IUPAC name of (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,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;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3-hydroxy-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]-4'-yl]ethyl]propane-1-sulfonamide (CID 123778628) is (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,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;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3-hydroxy-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]-4'-yl]ethyl]propane-1-sulfonamide.

What is the SMILES notation for (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,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;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3-hydroxy-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]-4'-yl]ethyl]propane-1-sulfonamide?

The canonical SMILES for (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,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;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3-hydroxy-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]-4'-yl]ethyl]propane-1-sulfonamide is CC1=C2C[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(CCN(C)C)[C@H]1[C@H]2C.CCCS(=O)(=O)NCCN1C[C@@H](C)C[C@H]2O[C@]3(CC[C@@H]4C(=C(C)C3)C[C@H]3[C@H]4CC=C4C[C@@H](O)CC[C@@]43C)[C@H](C)[C@@H]21.

What is the InChIKey of (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,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;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3-hydroxy-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]-4'-yl]ethyl]propane-1-sulfonamide?

The InChIKey is SGBCIUGICOXZRI-LCEMXFIOSA-N. The full InChI is InChI=1S/C33H54N2O4S.C32H52N2O2/c1-6-15-40(37,38)34-13-14-35-20-21(2)16-30-31(35)23(4)33(39-30)12-10-26-27-8-7-24-17-25(36)9-11-32(24,5)29(27)18-28(26)22(3)19-33;1-20-15-29-30(34(19-20)14-13-33(5)6)22(3)32(36-29)12-10-25-26-8-7-23-16-24(35)9-11-31(23,4)28(26)17-27(25)21(2)18-32/h7,21,23,25-27,29-31,34,36H,6,8-20H2,1-5H3;16,20,22,24-26,28-30,35H,7-15,17-19H2,1-6H3/t21-,23+,25-,26-,27-,29-,30+,31-,32-,33-;20-,22+,24-,25-,26-,28-,29+,30-,31-,32-/m00/s1.

What are the key properties of (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,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;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3-hydroxy-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]-4'-yl]ethyl]propane-1-sulfonamide?

(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,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;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3-hydroxy-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]-4'-yl]ethyl]propane-1-sulfonamide has a molecular weight of 1071.65 g/mol, XLogP of 11.10, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-4'-[2-(dimethylamino)ethyl]-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,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;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3-hydroxy-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]-4'-yl]ethyl]propane-1-sulfonamide is sourced from PubChem (CID 123778628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).