[4-[(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]thiochromene-10-carbonyl]piperazin-1-yl]-methylborinic 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]thiochromene-10-carboxylic acid;bis([(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]-piperazin-1-ylmethanone);tert-butyl piperazine-1-carboxylate

C110H165BN8O20S4 — CID 160647302

About [4-[(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]thiochromene-10-carbonyl]piperazin-1-yl]-methylborinic 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]thiochromene-10-carboxylic acid;bis([(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]-piperazin-1-ylmethanone);tert-butyl piperazine-1-carboxylate

[4-[(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]thiochromene-10-carbonyl]piperazin-1-yl]-methylborinic 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]thiochromene-10-carboxylic acid;bis([(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]-piperazin-1-ylmethanone);tert-butyl piperazine-1-carboxylate (PubChem CID 160647302) has the molecular formula C110H165BN8O20S4 and a molecular weight of 2058.65 g/mol. Its IUPAC name is [4-[(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]thiochromene-10-carbonyl]piperazin-1-yl]-methylborinic 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]thiochromene-10-carboxylic acid;bis([(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]-piperazin-1-ylmethanone);tert-butyl piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(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]thiochromene-10-carbonyl]piperazin-1-yl]-methylborinic 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]thiochromene-10-carboxylic acid;bis([(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]-piperazin-1-ylmethanone);tert-butyl piperazine-1-carboxylate
• PubChem CID: 160647302
• Molecular Formula: C110H165BN8O20S4
• Molecular Weight: 2058.65 g/mol
• Exact Mass: 2057.11
• IUPAC Name: [4-[(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]thiochromene-10-carbonyl]piperazin-1-yl]-methylborinic 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]thiochromene-10-carboxylic acid;bis([(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]-piperazin-1-ylmethanone);tert-butyl piperazine-1-carboxylate
• SMILES: CB(O)N1CCN(C(=O)c2cc(O)cc3c2[C@]2(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]2CS3(=O)=O)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC1(C)CCC[C@]2(C)[C@H]3CS(=O)(=O)c4cc(O)cc(C(=O)N5CCNCC5)c4[C@]3(C)CC[C@@H]12.CC1(C)CCC[C@]2(C)[C@H]3CS(=O)(=O)c4cc(O)cc(C(=O)N5CCNCC5)c4[C@]3(C)CC[C@@H]12.CC1(C)CCC[C@]2(C)[C@H]3CS(=O)(=O)c4cc(O)cc(C(=O)O)c4[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C27H41BN2O5S.2C26H38N2O4S.C22H30O5S.C9H18N2O2/c1-25(2)8-6-9-26(3)21(25)7-10-27(4)22(26)17-36(34,35)20-16-18(31)15-19(23(20)27)24(32)29-11-13-30(14-12-29)28(5)33;2*1-24(2)7-5-8-25(3)20(24)6-9-26(4)21(25)16-33(31,32)19-15-17(29)14-18(22(19)26)23(30)28-12-10-27-11-13-28;1-20(2)7-5-8-21(3)16(20)6-9-22(4)17(21)12-28(26,27)15-11-13(23)10-14(18(15)22)19(24)25;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h15-16,21-22,31,33H,6-14,17H2,1-5H3;2*14-15,20-21,27,29H,5-13,16H2,1-4H3;10-11,16-17,23H,5-9,12H2,1-4H3,(H,24,25);10H,4-7H2,1-3H3/t21-,22+,26-,27+;2*20-,21+,25-,26+;16-,17+,21-,22+;/m0000./s1
• InChIKey: RJYKHHPUOXTBFG-JTZZBMOJSA-N
• XLogP: 16.20
• TPSA: 404.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 5
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2058.65
LogP ≤ 5	16.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(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]thiochromene-10-carbonyl]piperazin-1-yl]-methylborinic 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]thiochromene-10-carboxylic acid;bis([(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]-piperazin-1-ylmethanone);tert-butyl piperazine-1-carboxylate?

The IUPAC name of [4-[(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]thiochromene-10-carbonyl]piperazin-1-yl]-methylborinic 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]thiochromene-10-carboxylic acid;bis([(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]-piperazin-1-ylmethanone);tert-butyl piperazine-1-carboxylate (CID 160647302) is [4-[(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]thiochromene-10-carbonyl]piperazin-1-yl]-methylborinic 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]thiochromene-10-carboxylic acid;bis([(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]-piperazin-1-ylmethanone);tert-butyl piperazine-1-carboxylate.

What is the SMILES notation for [4-[(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]thiochromene-10-carbonyl]piperazin-1-yl]-methylborinic 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]thiochromene-10-carboxylic acid;bis([(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]-piperazin-1-ylmethanone);tert-butyl piperazine-1-carboxylate?

The canonical SMILES for [4-[(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]thiochromene-10-carbonyl]piperazin-1-yl]-methylborinic 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]thiochromene-10-carboxylic acid;bis([(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]-piperazin-1-ylmethanone);tert-butyl piperazine-1-carboxylate is CB(O)N1CCN(C(=O)c2cc(O)cc3c2[C@]2(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]2CS3(=O)=O)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC1(C)CCC[C@]2(C)[C@H]3CS(=O)(=O)c4cc(O)cc(C(=O)N5CCNCC5)c4[C@]3(C)CC[C@@H]12.CC1(C)CCC[C@]2(C)[C@H]3CS(=O)(=O)c4cc(O)cc(C(=O)N5CCNCC5)c4[C@]3(C)CC[C@@H]12.CC1(C)CCC[C@]2(C)[C@H]3CS(=O)(=O)c4cc(O)cc(C(=O)O)c4[C@]3(C)CC[C@@H]12.

What is the InChIKey of [4-[(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]thiochromene-10-carbonyl]piperazin-1-yl]-methylborinic 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]thiochromene-10-carboxylic acid;bis([(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]-piperazin-1-ylmethanone);tert-butyl piperazine-1-carboxylate?

The InChIKey is RJYKHHPUOXTBFG-JTZZBMOJSA-N. The full InChI is InChI=1S/C27H41BN2O5S.2C26H38N2O4S.C22H30O5S.C9H18N2O2/c1-25(2)8-6-9-26(3)21(25)7-10-27(4)22(26)17-36(34,35)20-16-18(31)15-19(23(20)27)24(32)29-11-13-30(14-12-29)28(5)33;2*1-24(2)7-5-8-25(3)20(24)6-9-26(4)21(25)16-33(31,32)19-15-17(29)14-18(22(19)26)23(30)28-12-10-27-11-13-28;1-20(2)7-5-8-21(3)16(20)6-9-22(4)17(21)12-28(26,27)15-11-13(23)10-14(18(15)22)19(24)25;1-9(2,3)13-8(12)11-6-4-10-5-7-11/h15-16,21-22,31,33H,6-14,17H2,1-5H3;2*14-15,20-21,27,29H,5-13,16H2,1-4H3;10-11,16-17,23H,5-9,12H2,1-4H3,(H,24,25);10H,4-7H2,1-3H3/t21-,22+,26-,27+;2*20-,21+,25-,26+;16-,17+,21-,22+;/m0000./s1.

What are the key properties of [4-[(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]thiochromene-10-carbonyl]piperazin-1-yl]-methylborinic 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]thiochromene-10-carboxylic acid;bis([(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]-piperazin-1-ylmethanone);tert-butyl piperazine-1-carboxylate?

[4-[(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]thiochromene-10-carbonyl]piperazin-1-yl]-methylborinic 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]thiochromene-10-carboxylic acid;bis([(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]-piperazin-1-ylmethanone);tert-butyl piperazine-1-carboxylate has a molecular weight of 2058.65 g/mol, XLogP of 16.20, 5 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(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]thiochromene-10-carbonyl]piperazin-1-yl]-methylborinic 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]thiochromene-10-carboxylic acid;bis([(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]-piperazin-1-ylmethanone);tert-butyl piperazine-1-carboxylate is sourced from PubChem (CID 160647302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).