(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,5R)-15-acetyl-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one;(2S,4S)-14-acetyl-8-chloro-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)spiro[1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-15-one;(2S,7R)-17-acetyl-11-methoxy-10-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-methoxy-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

C143H166Cl4N6O28 — CID 157405524

IUPAC(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,5R)-15-acetyl-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one;(2S,4S)-14-acetyl-8-chloro-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)spiro[1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-15-one;(2S,7R)-17-acetyl-11-methoxy-10-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-methoxy-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
SMILESCOCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2C1(C)C.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2CC1(C)C.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2CCC1(C)C.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2CCC12CC2.COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2COCC1(C)C.COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2OCCC1(C)C
InChIInChI=1S/2C25H31NO6.C24H26ClNO4.C24H28ClNO4.C23H26ClNO4.C22H24ClNO4/c1-15(27)18-14-26-19(13-20(18)28)16-11-21(30-5)22(31-9-6-8-29-4)12-17(16)23-24(26)25(2,3)7-10-32-23;1-15(27)18-12-26-20(11-21(18)28)17-10-22(30-5)23(32-8-6-7-29-4)9-16(17)19-13-31-14-25(2,3)24(19)26;1-14(27)18-13-26-20(12-21(18)28)17-10-19(25)22(30-9-3-8-29-2)11-16(17)15-4-5-24(6-7-24)23(15)26;1-14(27)18-13-26-20(12-21(18)28)17-10-19(25)22(30-9-5-8-29-4)11-16(17)15-6-7-24(2,3)23(15)26;1-13(26)17-12-25-19(10-20(17)27)15-8-18(24)21(29-7-5-6-28-4)9-14(15)16-11-23(2,3)22(16)25;1-12(25)15-11-24-17(10-18(15)26)13-8-16(23)19(28-7-5-6-27-4)9-14(13)20-21(24)22(20,2)3/h11-14,23-24H,6-10H2,1-5H3;9-12,19,24H,6-8,13-14H2,1-5H3;10-13,15,23H,3-9H2,1-2H3;10-13,15,23H,5-9H2,1-4H3;8-10,12,16,22H,5-7,11H2,1-4H3;8-11,20-21H,5-7H2,1-4H3/t23-,24+;19-,24+;2*15-,23+;16-,22+;20-,21+/m111111/s1
InChIKeyBNRCJVXWNIIMAQ-YSCTXBJFSA-N
MW2558.73 g/mol
LogP27.58
Rot. Bonds38

About (2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,5R)-15-acetyl-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one;(2S,4S)-14-acetyl-8-chloro-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)spiro[1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-15-one;(2S,7R)-17-acetyl-11-methoxy-10-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-methoxy-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

(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,5R)-15-acetyl-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one;(2S,4S)-14-acetyl-8-chloro-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)spiro[1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-15-one;(2S,7R)-17-acetyl-11-methoxy-10-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-methoxy-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 157405524) has the molecular formula C143H166Cl4N6O28 and a molecular weight of 2558.73 g/mol. Its IUPAC name is (2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,5R)-15-acetyl-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one;(2S,4S)-14-acetyl-8-chloro-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)spiro[1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-15-one;(2S,7R)-17-acetyl-11-methoxy-10-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-methoxy-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(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,5R)-15-acetyl-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one;(2S,4S)-14-acetyl-8-chloro-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)spiro[1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-15-one;(2S,7R)-17-acetyl-11-methoxy-10-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-methoxy-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 CID157405524
Molecular FormulaC143H166Cl4N6O28
Molecular Weight2558.73 g/mol
Exact Mass2555.05
IUPAC Name(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,5R)-15-acetyl-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one;(2S,4S)-14-acetyl-8-chloro-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)spiro[1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-15-one;(2S,7R)-17-acetyl-11-methoxy-10-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-methoxy-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
SMILESCOCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2C1(C)C.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2CC1(C)C.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2CCC1(C)C.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2CCC12CC2.COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2COCC1(C)C.COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2OCCC1(C)C
InChIInChI=1S/2C25H31NO6.C24H26ClNO4.C24H28ClNO4.C23H26ClNO4.C22H24ClNO4/c1-15(27)18-14-26-19(13-20(18)28)16-11-21(30-5)22(31-9-6-8-29-4)12-17(16)23-24(26)25(2,3)7-10-32-23;1-15(27)18-12-26-20(11-21(18)28)17-10-22(30-5)23(32-8-6-7-29-4)9-16(17)19-13-31-14-25(2,3)24(19)26;1-14(27)18-13-26-20(12-21(18)28)17-10-19(25)22(30-9-3-8-29-2)11-16(17)15-4-5-24(6-7-24)23(15)26;1-14(27)18-13-26-20(12-21(18)28)17-10-19(25)22(30-9-5-8-29-4)11-16(17)15-6-7-24(2,3)23(15)26;1-13(26)17-12-25-19(10-20(17)27)15-8-18(24)21(29-7-5-6-28-4)9-14(15)16-11-23(2,3)22(16)25;1-12(25)15-11-24-17(10-18(15)26)13-8-16(23)19(28-7-5-6-27-4)9-14(13)20-21(24)22(20,2)3/h11-14,23-24H,6-10H2,1-5H3;9-12,19,24H,6-8,13-14H2,1-5H3;10-13,15,23H,3-9H2,1-2H3;10-13,15,23H,5-9H2,1-4H3;8-10,12,16,22H,5-7,11H2,1-4H3;8-11,20-21H,5-7H2,1-4H3/t23-,24+;19-,24+;2*15-,23+;16-,22+;20-,21+/m111111/s1
InChIKeyBNRCJVXWNIIMAQ-YSCTXBJFSA-N
XLogP27.58
TPSA382.10 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds38
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002558.73
LogP ≤ 527.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze (2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,5R)-15-acetyl-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one;(2S,4S)-14-acetyl-8-chloro-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)spiro[1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-15-one;(2S,7R)-17-acetyl-11-methoxy-10-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-methoxy-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 (2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,5R)-15-acetyl-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one;(2S,4S)-14-acetyl-8-chloro-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)spiro[1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-15-one;(2S,7R)-17-acetyl-11-methoxy-10-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-methoxy-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 (2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,5R)-15-acetyl-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one;(2S,4S)-14-acetyl-8-chloro-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)spiro[1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-15-one;(2S,7R)-17-acetyl-11-methoxy-10-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-methoxy-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 157405524) is (2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,5R)-15-acetyl-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one;(2S,4S)-14-acetyl-8-chloro-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)spiro[1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-15-one;(2S,7R)-17-acetyl-11-methoxy-10-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-methoxy-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 (2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,5R)-15-acetyl-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one;(2S,4S)-14-acetyl-8-chloro-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)spiro[1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-15-one;(2S,7R)-17-acetyl-11-methoxy-10-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-methoxy-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 (2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,5R)-15-acetyl-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one;(2S,4S)-14-acetyl-8-chloro-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)spiro[1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-15-one;(2S,7R)-17-acetyl-11-methoxy-10-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-methoxy-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 COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2C1(C)C.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2CC1(C)C.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2CCC1(C)C.COCCCOc1cc2c(cc1Cl)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2CCC12CC2.COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2COCC1(C)C.COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(C)=O)cn1[C@H]1[C@@H]2OCCC1(C)C.
What is the InChIKey of (2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,5R)-15-acetyl-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one;(2S,4S)-14-acetyl-8-chloro-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)spiro[1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-15-one;(2S,7R)-17-acetyl-11-methoxy-10-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-methoxy-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 BNRCJVXWNIIMAQ-YSCTXBJFSA-N. The full InChI is InChI=1S/2C25H31NO6.C24H26ClNO4.C24H28ClNO4.C23H26ClNO4.C22H24ClNO4/c1-15(27)18-14-26-19(13-20(18)28)16-11-21(30-5)22(31-9-6-8-29-4)12-17(16)23-24(26)25(2,3)7-10-32-23;1-15(27)18-12-26-20(11-21(18)28)17-10-22(30-5)23(32-8-6-7-29-4)9-16(17)19-13-31-14-25(2,3)24(19)26;1-14(27)18-13-26-20(12-21(18)28)17-10-19(25)22(30-9-3-8-29-2)11-16(17)15-4-5-24(6-7-24)23(15)26;1-14(27)18-13-26-20(12-21(18)28)17-10-19(25)22(30-9-5-8-29-4)11-16(17)15-6-7-24(2,3)23(15)26;1-13(26)17-12-25-19(10-20(17)27)15-8-18(24)21(29-7-5-6-28-4)9-14(15)16-11-23(2,3)22(16)25;1-12(25)15-11-24-17(10-18(15)26)13-8-16(23)19(28-7-5-6-27-4)9-14(13)20-21(24)22(20,2)3/h11-14,23-24H,6-10H2,1-5H3;9-12,19,24H,6-8,13-14H2,1-5H3;10-13,15,23H,3-9H2,1-2H3;10-13,15,23H,5-9H2,1-4H3;8-10,12,16,22H,5-7,11H2,1-4H3;8-11,20-21H,5-7H2,1-4H3/t23-,24+;19-,24+;2*15-,23+;16-,22+;20-,21+/m111111/s1.
What are the key properties of (2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,5R)-15-acetyl-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one;(2S,4S)-14-acetyl-8-chloro-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)spiro[1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-15-one;(2S,7R)-17-acetyl-11-methoxy-10-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-methoxy-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?
(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,5R)-15-acetyl-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one;(2S,4S)-14-acetyl-8-chloro-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)spiro[1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-15-one;(2S,7R)-17-acetyl-11-methoxy-10-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-methoxy-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 2558.73 g/mol, XLogP of 27.58, 38 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaen-15-one;(2S,5R)-15-acetyl-9-chloro-8-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-6,8,10,12,15-pentaen-14-one;(2S,4S)-14-acetyl-8-chloro-7-(3-methoxypropoxy)-3,3-dimethyl-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-5,7,9,11,14-pentaen-13-one;(2S,6R)-16-acetyl-10-chloro-9-(3-methoxypropoxy)spiro[1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-3,1'-cyclopropane]-15-one;(2S,7R)-17-acetyl-11-methoxy-10-(3-methoxypropoxy)-3,3-dimethyl-5-oxa-1-azatetracyclo[12.4.0.02,7.08,13]octadeca-8,10,12,14,17-pentaen-16-one;(2R,7R)-17-acetyl-11-methoxy-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 157405524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).