bis((1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-methylsulfonylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one);(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one

C86H136N6O10S2 — CID 157156130

IUPACbis((1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-methylsulfonylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one);(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one
SMILESCC1=C2C[C@H]3[C@@H](CC[C@@H]4CNC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(S(C)(=O)=O)[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CC[C@@H]4CNC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(S(C)(=O)=O)[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CC[C@@H]4CNC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
InChIInChI=1S/2C29H46N2O4S.C28H44N2O2/c2*1-17-12-25-27(31(16-17)36(5,33)34)19(3)29(35-25)11-8-21-22-7-6-20-15-30-26(32)9-10-28(20,4)24(22)13-23(21)18(2)14-29;1-16-11-24-26(30-14-16)18(3)28(32-24)10-7-20-21-6-5-19-15-29-25(31)8-9-27(19,4)23(21)12-22(20)17(2)13-28/h2*17,19-22,24-25,27H,6-16H2,1-5H3,(H,30,32);16,18-21,23-24,26,30H,5-15H2,1-4H3,(H,29,31)/t2*17-,19+,20+,21-,22-,24-,25+,27-,28-,29-;16-,18+,19+,20-,21-,23-,24+,26-,27-,28-/m000/s1
InChIKeyALVCSXFGCTVGAV-WOXWMXDMSA-N
MW1478.20 g/mol
LogP13.86
Rot. Bonds2

About bis((1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-methylsulfonylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one);(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one

bis((1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-methylsulfonylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one);(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one (PubChem CID 157156130) has the molecular formula C86H136N6O10S2 and a molecular weight of 1478.20 g/mol. Its IUPAC name is bis((1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-methylsulfonylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one);(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one.

Molecular Properties

Compound Namebis((1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-methylsulfonylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one);(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one
PubChem CID157156130
Molecular FormulaC86H136N6O10S2
Molecular Weight1478.20 g/mol
Exact Mass1476.98
IUPAC Namebis((1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-methylsulfonylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one);(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one
SMILESCC1=C2C[C@H]3[C@@H](CC[C@@H]4CNC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(S(C)(=O)=O)[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CC[C@@H]4CNC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(S(C)(=O)=O)[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CC[C@@H]4CNC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
InChIInChI=1S/2C29H46N2O4S.C28H44N2O2/c2*1-17-12-25-27(31(16-17)36(5,33)34)19(3)29(35-25)11-8-21-22-7-6-20-15-30-26(32)9-10-28(20,4)24(22)13-23(21)18(2)14-29;1-16-11-24-26(30-14-16)18(3)28(32-24)10-7-20-21-6-5-19-15-29-25(31)8-9-27(19,4)23(21)12-22(20)17(2)13-28/h2*17,19-22,24-25,27H,6-16H2,1-5H3,(H,30,32);16,18-21,23-24,26,30H,5-15H2,1-4H3,(H,29,31)/t2*17-,19+,20+,21-,22-,24-,25+,27-,28-,29-;16-,18+,19+,20-,21-,23-,24+,26-,27-,28-/m000/s1
InChIKeyALVCSXFGCTVGAV-WOXWMXDMSA-N
XLogP13.86
TPSA201.78 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001478.20
LogP ≤ 513.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze bis((1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-methylsulfonylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one);(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one with MolForge

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Related Compounds

(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)spiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one
CID 58054762
(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,4,6,17'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one
CID 58054757
bis((3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-propan-2-ylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one);(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one
CID 162180337
(3'R,3'aS,6'S,6aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-N-methylsulfonylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-carbonitrilium
CID 163499244
(3R,3'R,3'aS,4aR,6'S,6aR,6bS,12aS,12bS)-3',6',11,12b-tetramethyl-3-(sulfamoylamino)spiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]
CID 146886805
(3R,3'R,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-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'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-amine
CID 152786600
(3R,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-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'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-amine
CID 169026715
bis((3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-propan-2-ylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one);(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethylspiro[2,5,6,6a,6b,7,8,10,12,12a-decahydro-1H-naphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-one;methane
CID 161250189
(1S,3'R,3'aS,4aR,4bS,6'S,7S,7'aR,10aS)-1,3',6',9-tetramethyl-4'-methylsulfonyl-1-propylspiro[2,3,4,4a,4b,5,6,8,10,10a-decahydrobenzo[a]azulene-7,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]
CID 145472366
4'-acetyl-3',6',11,12b-tetramethylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
CID 90852873
[(3S,3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-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'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl] acetate
CID 71080593
(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,12aS,12bS)-3',6',11,12b-tetramethyl-4'-propylspiro[2,4,4a,5,6,6a,6b,7,8,10,12,12a-dodecahydro-1H-naphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
CID 163857233

Frequently Asked Questions

What is the IUPAC name of bis((1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-methylsulfonylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one);(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one?
The IUPAC name of bis((1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-methylsulfonylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one);(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one (CID 157156130) is bis((1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-methylsulfonylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one);(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one.
What is the SMILES notation for bis((1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-methylsulfonylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one);(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one?
The canonical SMILES for bis((1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-methylsulfonylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one);(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one is CC1=C2C[C@H]3[C@@H](CC[C@@H]4CNC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(S(C)(=O)=O)[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CC[C@@H]4CNC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(S(C)(=O)=O)[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CC[C@@H]4CNC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C.
What is the InChIKey of bis((1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-methylsulfonylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one);(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one?
The InChIKey is ALVCSXFGCTVGAV-WOXWMXDMSA-N. The full InChI is InChI=1S/2C29H46N2O4S.C28H44N2O2/c2*1-17-12-25-27(31(16-17)36(5,33)34)19(3)29(35-25)11-8-21-22-7-6-20-15-30-26(32)9-10-28(20,4)24(22)13-23(21)18(2)14-29;1-16-11-24-26(30-14-16)18(3)28(32-24)10-7-20-21-6-5-19-15-29-25(31)8-9-27(19,4)23(21)12-22(20)17(2)13-28/h2*17,19-22,24-25,27H,6-16H2,1-5H3,(H,30,32);16,18-21,23-24,26,30H,5-15H2,1-4H3,(H,29,31)/t2*17-,19+,20+,21-,22-,24-,25+,27-,28-,29-;16-,18+,19+,20-,21-,23-,24+,26-,27-,28-/m000/s1.
What are the key properties of bis((1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-methylsulfonylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one);(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one?
bis((1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-methylsulfonylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one);(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one has a molecular weight of 1478.20 g/mol, XLogP of 13.86, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethyl-4-methylsulfonylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one);(1'S,2S,2'R,3R,3aS,6S,7aR,8'S,11'R,12'S)-2',3,6,17'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,15'-6-azatetracyclo[9.8.0.02,8.012,18]nonadec-17-ene]-5'-one is sourced from PubChem (CID 157156130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).