benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-amino-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-3-(phenylmethoxycarbonylsulfamoylamino)spiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;N-[[4-(dimethylazaniumyl)-4H-pyridin-1-yl]sulfonyl]-1-phenylmethoxymethanimidate

C95H130N8O14S2 — CID 159947567

About benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-amino-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-3-(phenylmethoxycarbonylsulfamoylamino)spiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;N-[[4-(dimethylazaniumyl)-4H-pyridin-1-yl]sulfonyl]-1-phenylmethoxymethanimidate

benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-amino-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-3-(phenylmethoxycarbonylsulfamoylamino)spiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;N-[[4-(dimethylazaniumyl)-4H-pyridin-1-yl]sulfonyl]-1-phenylmethoxymethanimidate (PubChem CID 159947567) has the molecular formula C95H130N8O14S2 and a molecular weight of 1672.26 g/mol. Its IUPAC name is benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-amino-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-3-(phenylmethoxycarbonylsulfamoylamino)spiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;N-[[4-(dimethylazaniumyl)-4H-pyridin-1-yl]sulfonyl]-1-phenylmethoxymethanimidate.

Molecular Properties

• Compound Name: benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-amino-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-3-(phenylmethoxycarbonylsulfamoylamino)spiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;N-[[4-(dimethylazaniumyl)-4H-pyridin-1-yl]sulfonyl]-1-phenylmethoxymethanimidate
• PubChem CID: 159947567
• Molecular Formula: C95H130N8O14S2
• Molecular Weight: 1672.26 g/mol
• Exact Mass: 1670.91
• IUPAC Name: benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-amino-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-3-(phenylmethoxycarbonylsulfamoylamino)spiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;N-[[4-(dimethylazaniumyl)-4H-pyridin-1-yl]sulfonyl]-1-phenylmethoxymethanimidate
• SMILES: CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@H](N)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[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](NS(=O)(=O)NC(=O)OCc5ccccc5)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(C(=O)OCc3ccccc3)[C@H]1[C@H]2C.C[NH+](C)C1C=CN(S(=O)(=O)N=C([O-])OCc2ccccc2)C=C1
• InChI: InChI=1S/C44H59N3O7S.C36H52N2O3.C15H19N3O4S/c1-28-21-39-40(47(25-28)42(49)53-27-32-13-9-6-10-14-32)30(3)44(54-39)20-18-35-36-16-15-33-22-34(17-19-43(33,4)38(36)23-37(35)29(2)24-44)45-55(50,51)46-41(48)52-26-31-11-7-5-8-12-31;1-22-16-32-33(38(20-22)34(39)40-21-25-8-6-5-7-9-25)24(3)36(41-32)15-13-28-29-11-10-26-17-27(37)12-14-35(26,4)31(29)18-30(28)23(2)19-36;1-17(2)14-8-10-18(11-9-14)23(20,21)16-15(19)22-12-13-6-4-3-5-7-13/h5-14,28,30,33-36,38-40,45H,15-27H2,1-4H3,(H,46,48);5-9,22,24,26-29,31-33H,10-21,37H2,1-4H3;3-11,14H,12H2,1-2H3,(H,16,19)/t28-,30+,33+,34+,35-,36-,38-,39+,40-,43-,44-;22-,24+,26+,27+,28-,29-,31-,32+,33-,35-,36-;/m00./s1
• InChIKey: OBRLJAHJHXNSFI-SBNQMWFXSA-N
• XLogP: 14.80
• TPSA: 274.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1672.26
LogP ≤ 5	14.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-amino-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-3-(phenylmethoxycarbonylsulfamoylamino)spiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;N-[[4-(dimethylazaniumyl)-4H-pyridin-1-yl]sulfonyl]-1-phenylmethoxymethanimidate?

The IUPAC name of benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-amino-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-3-(phenylmethoxycarbonylsulfamoylamino)spiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;N-[[4-(dimethylazaniumyl)-4H-pyridin-1-yl]sulfonyl]-1-phenylmethoxymethanimidate (CID 159947567) is benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-amino-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-3-(phenylmethoxycarbonylsulfamoylamino)spiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;N-[[4-(dimethylazaniumyl)-4H-pyridin-1-yl]sulfonyl]-1-phenylmethoxymethanimidate.

What is the SMILES notation for benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-amino-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-3-(phenylmethoxycarbonylsulfamoylamino)spiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;N-[[4-(dimethylazaniumyl)-4H-pyridin-1-yl]sulfonyl]-1-phenylmethoxymethanimidate?

The canonical SMILES for benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-amino-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-3-(phenylmethoxycarbonylsulfamoylamino)spiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;N-[[4-(dimethylazaniumyl)-4H-pyridin-1-yl]sulfonyl]-1-phenylmethoxymethanimidate is CC1=C2C[C@H]3[C@@H](CC[C@@H]4C[C@H](N)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[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](NS(=O)(=O)NC(=O)OCc5ccccc5)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(C(=O)OCc3ccccc3)[C@H]1[C@H]2C.C[NH+](C)C1C=CN(S(=O)(=O)N=C([O-])OCc2ccccc2)C=C1.

What is the InChIKey of benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-amino-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-3-(phenylmethoxycarbonylsulfamoylamino)spiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;N-[[4-(dimethylazaniumyl)-4H-pyridin-1-yl]sulfonyl]-1-phenylmethoxymethanimidate?

The InChIKey is OBRLJAHJHXNSFI-SBNQMWFXSA-N. The full InChI is InChI=1S/C44H59N3O7S.C36H52N2O3.C15H19N3O4S/c1-28-21-39-40(47(25-28)42(49)53-27-32-13-9-6-10-14-32)30(3)44(54-39)20-18-35-36-16-15-33-22-34(17-19-43(33,4)38(36)23-37(35)29(2)24-44)45-55(50,51)46-41(48)52-26-31-11-7-5-8-12-31;1-22-16-32-33(38(20-22)34(39)40-21-25-8-6-5-7-9-25)24(3)36(41-32)15-13-28-29-11-10-26-17-27(37)12-14-35(26,4)31(29)18-30(28)23(2)19-36;1-17(2)14-8-10-18(11-9-14)23(20,21)16-15(19)22-12-13-6-4-3-5-7-13/h5-14,28,30,33-36,38-40,45H,15-27H2,1-4H3,(H,46,48);5-9,22,24,26-29,31-33H,10-21,37H2,1-4H3;3-11,14H,12H2,1-2H3,(H,16,19)/t28-,30+,33+,34+,35-,36-,38-,39+,40-,43-,44-;22-,24+,26+,27+,28-,29-,31-,32+,33-,35-,36-;/m00./s1.

What are the key properties of benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-amino-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-3-(phenylmethoxycarbonylsulfamoylamino)spiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;N-[[4-(dimethylazaniumyl)-4H-pyridin-1-yl]sulfonyl]-1-phenylmethoxymethanimidate?

benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-amino-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-3-(phenylmethoxycarbonylsulfamoylamino)spiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;N-[[4-(dimethylazaniumyl)-4H-pyridin-1-yl]sulfonyl]-1-phenylmethoxymethanimidate has a molecular weight of 1672.26 g/mol, XLogP of 14.80, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-amino-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-3-(phenylmethoxycarbonylsulfamoylamino)spiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;N-[[4-(dimethylazaniumyl)-4H-pyridin-1-yl]sulfonyl]-1-phenylmethoxymethanimidate is sourced from PubChem (CID 159947567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).