(4aS,13bR)-7-acetyl-11-chloro-12-(3-methoxypropoxy)-4,4-dimethyl-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridin-8-one;(2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2R,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-6-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one

C146H169Cl6N7O29 — CID 161187155

IUPAC(4aS,13bR)-7-acetyl-11-chloro-12-(3-methoxypropoxy)-4,4-dimethyl-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridin-8-one;(2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2R,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-6-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one
SMILESCC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(OCCCN3CC4(COC4)C3)cc1[C@H]1OCC(C)(C)[C@H]12.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2CCCC1(C)C.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2CCOC1(C)C.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2COC1(C)C.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2OCC1(C)C.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2OCCC1(C)C
InChIInChI=1S/C27H31ClN2O5.C25H30ClNO4.2C24H28ClNO5.2C23H26ClNO5/c1-16(31)19-10-30-21(9-22(19)32)17-7-20(28)23(8-18(17)24-25(30)26(2,3)13-35-24)34-6-4-5-29-11-27(12-29)14-33-15-27;1-15(28)19-14-27-21(13-22(19)29)18-11-20(26)23(31-10-6-9-30-4)12-17(18)16-7-5-8-25(2,3)24(16)27;1-14(27)17-13-26-19(12-20(17)28)15-10-18(25)21(30-8-5-7-29-4)11-16(15)22-23(26)24(2,3)6-9-31-22;1-14(27)18-13-26-20(12-21(18)28)17-10-19(25)22(30-8-5-7-29-4)11-16(17)15-6-9-31-24(2,3)23(15)26;1-13(26)16-11-25-19(10-20(16)27)15-8-18(24)21(29-7-5-6-28-4)9-14(15)17-12-30-23(2,3)22(17)25;1-13(26)16-11-25-18(10-19(16)27)14-8-17(24)20(29-7-5-6-28-4)9-15(14)21-22(25)23(2,3)12-30-21/h7-10,24-25H,4-6,11-15H2,1-3H3;11-14,16,24H,5-10H2,1-4H3;10-13,22-23H,5-9H2,1-4H3;10-13,15,23H,5-9H2,1-4H3;8-11,17,22H,5-7,12H2,1-4H3;8-11,21-22H,5-7,12H2,1-4H3/t24-,25+;16-,24+;22-,23+;15-,23+;17-,22+;21-,22+/m111111/s1
InChIKeyUTFQXPWAHUPTSX-IDFAKAIVSA-N
MW2698.70 g/mol
LogP27.88
Rot. Bonds36

About (4aS,13bR)-7-acetyl-11-chloro-12-(3-methoxypropoxy)-4,4-dimethyl-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridin-8-one;(2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2R,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-6-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one

(4aS,13bR)-7-acetyl-11-chloro-12-(3-methoxypropoxy)-4,4-dimethyl-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridin-8-one;(2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2R,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-6-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one (PubChem CID 161187155) has the molecular formula C146H169Cl6N7O29 and a molecular weight of 2698.70 g/mol. Its IUPAC name is (4aS,13bR)-7-acetyl-11-chloro-12-(3-methoxypropoxy)-4,4-dimethyl-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridin-8-one;(2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2R,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-6-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one.

Molecular Properties

Compound Name(4aS,13bR)-7-acetyl-11-chloro-12-(3-methoxypropoxy)-4,4-dimethyl-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridin-8-one;(2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2R,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-6-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one
PubChem CID161187155
Molecular FormulaC146H169Cl6N7O29
Molecular Weight2698.70 g/mol
Exact Mass2694.01
IUPAC Name(4aS,13bR)-7-acetyl-11-chloro-12-(3-methoxypropoxy)-4,4-dimethyl-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridin-8-one;(2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2R,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-6-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one
SMILESCC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(OCCCN3CC4(COC4)C3)cc1[C@H]1OCC(C)(C)[C@H]12.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2CCCC1(C)C.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2CCOC1(C)C.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2COC1(C)C.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2OCC1(C)C.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2OCCC1(C)C
InChIInChI=1S/C27H31ClN2O5.C25H30ClNO4.2C24H28ClNO5.2C23H26ClNO5/c1-16(31)19-10-30-21(9-22(19)32)17-7-20(28)23(8-18(17)24-25(30)26(2,3)13-35-24)34-6-4-5-29-11-27(12-29)14-33-15-27;1-15(28)19-14-27-21(13-22(19)29)18-11-20(26)23(31-10-6-9-30-4)12-17(18)16-7-5-8-25(2,3)24(16)27;1-14(27)17-13-26-19(12-20(17)28)15-10-18(25)21(30-8-5-7-29-4)11-16(15)22-23(26)24(2,3)6-9-31-22;1-14(27)18-13-26-20(12-21(18)28)17-10-19(25)22(30-8-5-7-29-4)11-16(17)15-6-9-31-24(2,3)23(15)26;1-13(26)16-11-25-19(10-20(16)27)15-8-18(24)21(29-7-5-6-28-4)9-14(15)17-12-30-23(2,3)22(17)25;1-13(26)16-11-25-18(10-19(16)27)14-8-17(24)20(29-7-5-6-28-4)9-15(14)21-22(25)23(2,3)12-30-21/h7-10,24-25H,4-6,11-15H2,1-3H3;11-14,16,24H,5-10H2,1-4H3;10-13,22-23H,5-9H2,1-4H3;10-13,15,23H,5-9H2,1-4H3;8-11,17,22H,5-7,12H2,1-4H3;8-11,21-22H,5-7,12H2,1-4H3/t24-,25+;16-,24+;22-,23+;15-,23+;17-,22+;21-,22+/m111111/s1
InChIKeyUTFQXPWAHUPTSX-IDFAKAIVSA-N
XLogP27.88
TPSA394.57 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds36
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002698.70
LogP ≤ 527.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze (4aS,13bR)-7-acetyl-11-chloro-12-(3-methoxypropoxy)-4,4-dimethyl-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridin-8-one;(2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2R,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-6-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,13bR)-7-acetyl-11-chloro-12-(3-methoxypropoxy)-4,4-dimethyl-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridin-8-one;(2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2R,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-6-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one?
The IUPAC name of (4aS,13bR)-7-acetyl-11-chloro-12-(3-methoxypropoxy)-4,4-dimethyl-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridin-8-one;(2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2R,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-6-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one (CID 161187155) is (4aS,13bR)-7-acetyl-11-chloro-12-(3-methoxypropoxy)-4,4-dimethyl-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridin-8-one;(2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2R,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-6-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one.
What is the SMILES notation for (4aS,13bR)-7-acetyl-11-chloro-12-(3-methoxypropoxy)-4,4-dimethyl-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridin-8-one;(2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2R,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-6-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one?
The canonical SMILES for (4aS,13bR)-7-acetyl-11-chloro-12-(3-methoxypropoxy)-4,4-dimethyl-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridin-8-one;(2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2R,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-6-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one is CC(=O)c1cn2c(cc1=O)-c1cc(Cl)c(OCCCN3CC4(COC4)C3)cc1[C@H]1OCC(C)(C)[C@H]12.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2CCCC1(C)C.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2CCOC1(C)C.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2COC1(C)C.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2OCC1(C)C.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2OCCC1(C)C.
What is the InChIKey of (4aS,13bR)-7-acetyl-11-chloro-12-(3-methoxypropoxy)-4,4-dimethyl-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridin-8-one;(2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2R,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-6-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one?
The InChIKey is UTFQXPWAHUPTSX-IDFAKAIVSA-N. The full InChI is InChI=1S/C27H31ClN2O5.C25H30ClNO4.2C24H28ClNO5.2C23H26ClNO5/c1-16(31)19-10-30-21(9-22(19)32)17-7-20(28)23(8-18(17)24-25(30)26(2,3)13-35-24)34-6-4-5-29-11-27(12-29)14-33-15-27;1-15(28)19-14-27-21(13-22(19)29)18-11-20(26)23(31-10-6-9-30-4)12-17(18)16-7-5-8-25(2,3)24(16)27;1-14(27)17-13-26-19(12-20(17)28)15-10-18(25)21(30-8-5-7-29-4)11-16(15)22-23(26)24(2,3)6-9-31-22;1-14(27)18-13-26-20(12-21(18)28)17-10-19(25)22(30-8-5-7-29-4)11-16(17)15-6-9-31-24(2,3)23(15)26;1-13(26)16-11-25-19(10-20(16)27)15-8-18(24)21(29-7-5-6-28-4)9-14(15)17-12-30-23(2,3)22(17)25;1-13(26)16-11-25-18(10-19(16)27)14-8-17(24)20(29-7-5-6-28-4)9-15(14)21-22(25)23(2,3)12-30-21/h7-10,24-25H,4-6,11-15H2,1-3H3;11-14,16,24H,5-10H2,1-4H3;10-13,22-23H,5-9H2,1-4H3;10-13,15,23H,5-9H2,1-4H3;8-11,17,22H,5-7,12H2,1-4H3;8-11,21-22H,5-7,12H2,1-4H3/t24-,25+;16-,24+;22-,23+;15-,23+;17-,22+;21-,22+/m111111/s1.
What are the key properties of (4aS,13bR)-7-acetyl-11-chloro-12-(3-methoxypropoxy)-4,4-dimethyl-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridin-8-one;(2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2R,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-6-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one?
(4aS,13bR)-7-acetyl-11-chloro-12-(3-methoxypropoxy)-4,4-dimethyl-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridin-8-one;(2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2R,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-6-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one has a molecular weight of 2698.70 g/mol, XLogP of 27.88, 36 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,13bR)-7-acetyl-11-chloro-12-(3-methoxypropoxy)-4,4-dimethyl-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridin-8-one;(2R,6R)-16-acetyl-10-chloro-3,3-dimethyl-9-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2R,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-4-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-chloro-10-(3-methoxypropoxy)-3,3-dimethyl-6-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one is sourced from PubChem (CID 161187155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).