tris((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one

C157H214Cl4N8O19S4 — CID 158666916

About tris((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one

tris((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one (PubChem CID 158666916) has the molecular formula C157H214Cl4N8O19S4 and a molecular weight of 2787.56 g/mol. Its IUPAC name is tris((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one.

Molecular Properties

• Compound Name: tris((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
• PubChem CID: 158666916
• Molecular Formula: C157H214Cl4N8O19S4
• Molecular Weight: 2787.56 g/mol
• Exact Mass: 2783.37
• IUPAC Name: tris((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
• SMILES: C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(CC2CCCCC2)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C[C@@H]1[C@@H](C)CCC[C@](O)(CC2CCCCC2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@@H]1[C@@H](C)CCC[C@](O)(CC2CCCCC2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@@H]1[C@@H](C)CCC[C@](O)(CC2CCCCC2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C40H55ClN2O4S.3C39H53ClN2O5S/c1-27-9-7-20-40(45,23-29-10-5-4-6-11-29)35-16-13-32(35)24-43-25-39(19-8-12-30-21-33(41)15-17-34(30)39)26-47-37-18-14-31(22-36(37)43)38(44)42-48(3,46)28(27)2;3*1-26-8-6-19-39(44,22-28-9-4-3-5-10-28)34-15-12-31(34)23-42-24-38(18-7-11-29-20-32(40)14-16-33(29)38)25-47-36-17-13-30(21-35(36)42)37(43)41-48(45,46)27(26)2/h14-15,17-18,21-22,27-29,32,35,45H,3-13,16,19-20,23-26H2,1-2H3,(H,42,44,46);3*13-14,16-17,20-21,26-28,31,34,44H,3-12,15,18-19,22-25H2,1-2H3,(H,41,43)/t27-,28+,32-,35+,39-,40-,48?;3*26-,27+,31-,34+,38-,39-/m0000/s1
• InChIKey: IDLXHUVRPIGPEZ-YCFZPCGKSA-N
• XLogP: 31.54
• TPSA: 366.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 8
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2787.56
LogP ≤ 5	31.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?

The IUPAC name of tris((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one (CID 158666916) is tris((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one.

What is the SMILES notation for tris((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?

The canonical SMILES for tris((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(CC2CCCCC2)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C[C@@H]1[C@@H](C)CCC[C@](O)(CC2CCCCC2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@@H]1[C@@H](C)CCC[C@](O)(CC2CCCCC2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.C[C@@H]1[C@@H](C)CCC[C@](O)(CC2CCCCC2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of tris((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?

The InChIKey is IDLXHUVRPIGPEZ-YCFZPCGKSA-N. The full InChI is InChI=1S/C40H55ClN2O4S.3C39H53ClN2O5S/c1-27-9-7-20-40(45,23-29-10-5-4-6-11-29)35-16-13-32(35)24-43-25-39(19-8-12-30-21-33(41)15-17-34(30)39)26-47-37-18-14-31(22-36(37)43)38(44)42-48(3,46)28(27)2;3*1-26-8-6-19-39(44,22-28-9-4-3-5-10-28)34-15-12-31(34)23-42-24-38(18-7-11-29-20-32(40)14-16-33(29)38)25-47-36-17-13-30(21-35(36)42)37(43)41-48(45,46)27(26)2/h14-15,17-18,21-22,27-29,32,35,45H,3-13,16,19-20,23-26H2,1-2H3,(H,42,44,46);3*13-14,16-17,20-21,26-28,31,34,44H,3-12,15,18-19,22-25H2,1-2H3,(H,41,43)/t27-,28+,32-,35+,39-,40-,48?;3*26-,27+,31-,34+,38-,39-/m0000/s1.

What are the key properties of tris((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?

tris((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one has a molecular weight of 2787.56 g/mol, XLogP of 31.54, 8 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tris((3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one);(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-7'-(cyclohexylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one is sourced from PubChem (CID 158666916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).