(4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-8-[1-(4-methylpiperazin-1-yl)ethenyl]-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;2-[1-[(4aS,4bR,10bR,12aS)-10-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-yl]ethenylamino]acetic acid;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-(4-methylpiperazin-1-yl)methanone;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-piperidin-1-ylmethanone;(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-N-(2-oxopropyl)-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxamide

C132H191N7O21S5 — CID 161321982

IUPAC(4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-8-[1-(4-methylpiperazin-1-yl)ethenyl]-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;2-[1-[(4aS,4bR,10bR,12aS)-10-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-yl]ethenylamino]acetic acid;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-(4-methylpiperazin-1-yl)methanone;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-piperidin-1-ylmethanone;(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-N-(2-oxopropyl)-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxamide
SMILESC=C(NCC(=O)O)c1cc(O)c2c(c1)S(=O)(=O)C[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C.C=C(c1cc(O)c2c(c1)S(=O)(=O)C[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C)N1CCN(C)CC1.CC(=O)CNC(=O)c1cc(O)cc2c1[C@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1CS2(=O)=O.CC1(C)CCC[C@]2(C)[C@H]3CS(=O)(=O)c4cc(O)cc(C(=O)N5CCCCC5)c4[C@]3(C)CC[C@@H]12.CN1CCN(C(=O)c2cc(O)cc3c2[C@]2(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]2CS3(=O)=O)CC1
InChIInChI=1S/C28H42N2O3S.C27H40N2O4S.C27H39NO4S.2C25H35NO5S/c1-19(30-14-12-29(6)13-15-30)20-16-21(31)25-22(17-20)34(32,33)18-24-27(4)10-7-9-26(2,3)23(27)8-11-28(24,25)5;1-25(2)8-6-9-26(3)21(25)7-10-27(4)22(26)17-34(32,33)20-16-18(30)15-19(23(20)27)24(31)29-13-11-28(5)12-14-29;1-25(2)10-8-11-26(3)21(25)9-12-27(4)22(26)17-33(31,32)20-16-18(29)15-19(23(20)27)24(30)28-13-6-5-7-14-28;1-15(26-13-21(28)29)16-11-17(27)22-18(12-16)32(30,31)14-20-24(4)9-6-8-23(2,3)19(24)7-10-25(20,22)5;1-15(27)13-26-22(29)17-11-16(28)12-18-21(17)25(5)10-7-19-23(2,3)8-6-9-24(19,4)20(25)14-32(18,30)31/h16-17,23-24,31H,1,7-15,18H2,2-6H3;15-16,21-22,30H,6-14,17H2,1-5H3;15-16,21-22,29H,5-14,17H2,1-4H3;11-12,19-20,26-27H,1,6-10,13-14H2,2-5H3,(H,28,29);11-12,19-20,28H,6-10,13-14H2,1-5H3,(H,26,29)/t23-,24+,27-,28+;2*21-,22+,26-,27+;2*19-,20+,24-,25+/m00000/s1
InChIKeyVKGNPMPUMNVSBV-DNZCEHAUSA-N
MW2372.34 g/mol
LogP22.59
Rot. Bonds11

About (4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-8-[1-(4-methylpiperazin-1-yl)ethenyl]-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;2-[1-[(4aS,4bR,10bR,12aS)-10-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-yl]ethenylamino]acetic acid;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-(4-methylpiperazin-1-yl)methanone;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-piperidin-1-ylmethanone;(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-N-(2-oxopropyl)-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxamide

(4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-8-[1-(4-methylpiperazin-1-yl)ethenyl]-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;2-[1-[(4aS,4bR,10bR,12aS)-10-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-yl]ethenylamino]acetic acid;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-(4-methylpiperazin-1-yl)methanone;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-piperidin-1-ylmethanone;(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-N-(2-oxopropyl)-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxamide (PubChem CID 161321982) has the molecular formula C132H191N7O21S5 and a molecular weight of 2372.34 g/mol. Its IUPAC name is (4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-8-[1-(4-methylpiperazin-1-yl)ethenyl]-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;2-[1-[(4aS,4bR,10bR,12aS)-10-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-yl]ethenylamino]acetic acid;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-(4-methylpiperazin-1-yl)methanone;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-piperidin-1-ylmethanone;(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-N-(2-oxopropyl)-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxamide.

Molecular Properties

Compound Name(4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-8-[1-(4-methylpiperazin-1-yl)ethenyl]-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;2-[1-[(4aS,4bR,10bR,12aS)-10-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-yl]ethenylamino]acetic acid;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-(4-methylpiperazin-1-yl)methanone;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-piperidin-1-ylmethanone;(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-N-(2-oxopropyl)-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxamide
PubChem CID161321982
Molecular FormulaC132H191N7O21S5
Molecular Weight2372.34 g/mol
Exact Mass2370.27
IUPAC Name(4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-8-[1-(4-methylpiperazin-1-yl)ethenyl]-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;2-[1-[(4aS,4bR,10bR,12aS)-10-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-yl]ethenylamino]acetic acid;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-(4-methylpiperazin-1-yl)methanone;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-piperidin-1-ylmethanone;(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-N-(2-oxopropyl)-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxamide
SMILESC=C(NCC(=O)O)c1cc(O)c2c(c1)S(=O)(=O)C[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C.C=C(c1cc(O)c2c(c1)S(=O)(=O)C[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C)N1CCN(C)CC1.CC(=O)CNC(=O)c1cc(O)cc2c1[C@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1CS2(=O)=O.CC1(C)CCC[C@]2(C)[C@H]3CS(=O)(=O)c4cc(O)cc(C(=O)N5CCCCC5)c4[C@]3(C)CC[C@@H]12.CN1CCN(C(=O)c2cc(O)cc3c2[C@]2(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]2CS3(=O)=O)CC1
InChIInChI=1S/C28H42N2O3S.C27H40N2O4S.C27H39NO4S.2C25H35NO5S/c1-19(30-14-12-29(6)13-15-30)20-16-21(31)25-22(17-20)34(32,33)18-24-27(4)10-7-9-26(2,3)23(27)8-11-28(24,25)5;1-25(2)8-6-9-26(3)21(25)7-10-27(4)22(26)17-34(32,33)20-16-18(30)15-19(23(20)27)24(31)29-13-11-28(5)12-14-29;1-25(2)10-8-11-26(3)21(25)9-12-27(4)22(26)17-33(31,32)20-16-18(29)15-19(23(20)27)24(30)28-13-6-5-7-14-28;1-15(26-13-21(28)29)16-11-17(27)22-18(12-16)32(30,31)14-20-24(4)9-6-8-23(2,3)19(24)7-10-25(20,22)5;1-15(27)13-26-22(29)17-11-16(28)12-18-21(17)25(5)10-7-19-23(2,3)8-6-9-24(19,4)20(25)14-32(18,30)31/h16-17,23-24,31H,1,7-15,18H2,2-6H3;15-16,21-22,30H,6-14,17H2,1-5H3;15-16,21-22,29H,5-14,17H2,1-4H3;11-12,19-20,26-27H,1,6-10,13-14H2,2-5H3,(H,28,29);11-12,19-20,28H,6-10,13-14H2,1-5H3,(H,26,29)/t23-,24+,27-,28+;2*21-,22+,26-,27+;2*19-,20+,24-,25+/m00000/s1
InChIKeyVKGNPMPUMNVSBV-DNZCEHAUSA-N
XLogP22.59
TPSA417.69 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds11
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002372.34
LogP ≤ 522.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Analyze (4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-8-[1-(4-methylpiperazin-1-yl)ethenyl]-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;2-[1-[(4aS,4bR,10bR,12aS)-10-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-yl]ethenylamino]acetic acid;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-(4-methylpiperazin-1-yl)methanone;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-piperidin-1-ylmethanone;(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-N-(2-oxopropyl)-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-8-[1-(4-methylpiperazin-1-yl)ethenyl]-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;2-[1-[(4aS,4bR,10bR,12aS)-10-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-yl]ethenylamino]acetic acid;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-(4-methylpiperazin-1-yl)methanone;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-piperidin-1-ylmethanone;(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-N-(2-oxopropyl)-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxamide?
The IUPAC name of (4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-8-[1-(4-methylpiperazin-1-yl)ethenyl]-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;2-[1-[(4aS,4bR,10bR,12aS)-10-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-yl]ethenylamino]acetic acid;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-(4-methylpiperazin-1-yl)methanone;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-piperidin-1-ylmethanone;(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-N-(2-oxopropyl)-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxamide (CID 161321982) is (4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-8-[1-(4-methylpiperazin-1-yl)ethenyl]-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;2-[1-[(4aS,4bR,10bR,12aS)-10-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-yl]ethenylamino]acetic acid;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-(4-methylpiperazin-1-yl)methanone;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-piperidin-1-ylmethanone;(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-N-(2-oxopropyl)-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxamide.
What is the SMILES notation for (4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-8-[1-(4-methylpiperazin-1-yl)ethenyl]-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;2-[1-[(4aS,4bR,10bR,12aS)-10-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-yl]ethenylamino]acetic acid;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-(4-methylpiperazin-1-yl)methanone;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-piperidin-1-ylmethanone;(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-N-(2-oxopropyl)-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxamide?
The canonical SMILES for (4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-8-[1-(4-methylpiperazin-1-yl)ethenyl]-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;2-[1-[(4aS,4bR,10bR,12aS)-10-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-yl]ethenylamino]acetic acid;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-(4-methylpiperazin-1-yl)methanone;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-piperidin-1-ylmethanone;(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-N-(2-oxopropyl)-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxamide is C=C(NCC(=O)O)c1cc(O)c2c(c1)S(=O)(=O)C[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C.C=C(c1cc(O)c2c(c1)S(=O)(=O)C[C@@H]1[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]21C)N1CCN(C)CC1.CC(=O)CNC(=O)c1cc(O)cc2c1[C@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1CS2(=O)=O.CC1(C)CCC[C@]2(C)[C@H]3CS(=O)(=O)c4cc(O)cc(C(=O)N5CCCCC5)c4[C@]3(C)CC[C@@H]12.CN1CCN(C(=O)c2cc(O)cc3c2[C@]2(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]2CS3(=O)=O)CC1.
What is the InChIKey of (4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-8-[1-(4-methylpiperazin-1-yl)ethenyl]-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;2-[1-[(4aS,4bR,10bR,12aS)-10-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-yl]ethenylamino]acetic acid;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-(4-methylpiperazin-1-yl)methanone;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-piperidin-1-ylmethanone;(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-N-(2-oxopropyl)-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxamide?
The InChIKey is VKGNPMPUMNVSBV-DNZCEHAUSA-N. The full InChI is InChI=1S/C28H42N2O3S.C27H40N2O4S.C27H39NO4S.2C25H35NO5S/c1-19(30-14-12-29(6)13-15-30)20-16-21(31)25-22(17-20)34(32,33)18-24-27(4)10-7-9-26(2,3)23(27)8-11-28(24,25)5;1-25(2)8-6-9-26(3)21(25)7-10-27(4)22(26)17-34(32,33)20-16-18(30)15-19(23(20)27)24(31)29-13-11-28(5)12-14-29;1-25(2)10-8-11-26(3)21(25)9-12-27(4)22(26)17-33(31,32)20-16-18(29)15-19(23(20)27)24(30)28-13-6-5-7-14-28;1-15(26-13-21(28)29)16-11-17(27)22-18(12-16)32(30,31)14-20-24(4)9-6-8-23(2,3)19(24)7-10-25(20,22)5;1-15(27)13-26-22(29)17-11-16(28)12-18-21(17)25(5)10-7-19-23(2,3)8-6-9-24(19,4)20(25)14-32(18,30)31/h16-17,23-24,31H,1,7-15,18H2,2-6H3;15-16,21-22,30H,6-14,17H2,1-5H3;15-16,21-22,29H,5-14,17H2,1-4H3;11-12,19-20,26-27H,1,6-10,13-14H2,2-5H3,(H,28,29);11-12,19-20,28H,6-10,13-14H2,1-5H3,(H,26,29)/t23-,24+,27-,28+;2*21-,22+,26-,27+;2*19-,20+,24-,25+/m00000/s1.
What are the key properties of (4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-8-[1-(4-methylpiperazin-1-yl)ethenyl]-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;2-[1-[(4aS,4bR,10bR,12aS)-10-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-yl]ethenylamino]acetic acid;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-(4-methylpiperazin-1-yl)methanone;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-piperidin-1-ylmethanone;(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-N-(2-oxopropyl)-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxamide?
(4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-8-[1-(4-methylpiperazin-1-yl)ethenyl]-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;2-[1-[(4aS,4bR,10bR,12aS)-10-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-yl]ethenylamino]acetic acid;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-(4-methylpiperazin-1-yl)methanone;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-piperidin-1-ylmethanone;(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-N-(2-oxopropyl)-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxamide has a molecular weight of 2372.34 g/mol, XLogP of 22.59, 11 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,10bR,12aS)-1,1,4a,10b-tetramethyl-8-[1-(4-methylpiperazin-1-yl)ethenyl]-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-ol;2-[1-[(4aS,4bR,10bR,12aS)-10-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-8-yl]ethenylamino]acetic acid;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-(4-methylpiperazin-1-yl)methanone;[(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromen-10-yl]-piperidin-1-ylmethanone;(4aS,4bR,10bR,12aS)-8-hydroxy-1,1,4a,10b-tetramethyl-6,6-dioxo-N-(2-oxopropyl)-2,3,4,4b,5,11,12,12a-octahydronaphtho[1,2-c]thiochromene-10-carboxamide is sourced from PubChem (CID 161321982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).