(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-18'-[[(3'R,4S,6'R,7'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]-hydroxymethyl]-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-8,16,18,24-tetraene]-15'-one

C66H80Cl2N4O12S2 — CID 166942230

About (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-18'-[[(3'R,4S,6'R,7'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]-hydroxymethyl]-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-8,16,18,24-tetraene]-15'-one

(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-18'-[[(3'R,4S,6'R,7'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]-hydroxymethyl]-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-8,16,18,24-tetraene]-15'-one (PubChem CID 166942230) has the molecular formula C66H80Cl2N4O12S2 and a molecular weight of 1256.42 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-18'-[[(3'R,4S,6'R,7'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]-hydroxymethyl]-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-8,16,18,24-tetraene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-18'-[[(3'R,4S,6'R,7'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]-hydroxymethyl]-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-8,16,18,24-tetraene]-15'-one
• PubChem CID: 166942230
• Molecular Formula: C66H80Cl2N4O12S2
• Molecular Weight: 1256.42 g/mol
• Exact Mass: 1254.46
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-18'-[[(3'R,4S,6'R,7'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]-hydroxymethyl]-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-8,16,18,24-tetraene]-15'-one
• SMILES: CC[C@@H]1CC/C=C\[C@](O)(C(O)c2cc3cc4c2OC[C@]2(CCCc5cc(Cl)ccc52)CN4C[C@@H]2CC[C@H]2[C@](O)(CO)/C=C/CC[C@@H](CC)S(=O)(=O)NC3=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C66H80Cl2N4O12S2/c1-3-49-13-5-7-27-65(77,38-73)54-20-15-44(54)34-72-37-64(26-10-12-42-30-48(68)19-23-53(42)64)40-84-59-51(31-46(33-57(59)72)62(76)70-86(49,81)82)60(74)66(78)28-8-6-14-50(4-2)85(79,80)69-61(75)43-17-24-58-56(32-43)71(35-45-16-21-55(45)66)36-63(39-83-58)25-9-11-41-29-47(67)18-22-52(41)63/h7-8,17-19,22-24,27-33,44-45,49-50,54-55,60,73-74,77-78H,3-6,9-16,20-21,25-26,34-40H2,1-2H3,(H,69,75)(H,70,76)/b27-7+,28-8-/t44-,45-,49+,50+,54+,55+,60?,63-,64-,65+,66+/m0/s1
• InChIKey: PWJXVJOXLWKLDF-YVPAOIJASA-N
• XLogP: 9.56
• TPSA: 232.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1256.42
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-18'-[[(3'R,4S,6'R,7'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]-hydroxymethyl]-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-8,16,18,24-tetraene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-18'-[[(3'R,4S,6'R,7'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]-hydroxymethyl]-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-8,16,18,24-tetraene]-15'-one (CID 166942230) is (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-18'-[[(3'R,4S,6'R,7'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]-hydroxymethyl]-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-8,16,18,24-tetraene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-18'-[[(3'R,4S,6'R,7'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]-hydroxymethyl]-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-8,16,18,24-tetraene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-18'-[[(3'R,4S,6'R,7'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]-hydroxymethyl]-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-8,16,18,24-tetraene]-15'-one is CC[C@@H]1CC/C=C\[C@](O)(C(O)c2cc3cc4c2OC[C@]2(CCCc5cc(Cl)ccc52)CN4C[C@@H]2CC[C@H]2[C@](O)(CO)/C=C/CC[C@@H](CC)S(=O)(=O)NC3=O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-18'-[[(3'R,4S,6'R,7'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]-hydroxymethyl]-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-8,16,18,24-tetraene]-15'-one?

The InChIKey is PWJXVJOXLWKLDF-YVPAOIJASA-N. The full InChI is InChI=1S/C66H80Cl2N4O12S2/c1-3-49-13-5-7-27-65(77,38-73)54-20-15-44(54)34-72-37-64(26-10-12-42-30-48(68)19-23-53(42)64)40-84-59-51(31-46(33-57(59)72)62(76)70-86(49,81)82)60(74)66(78)28-8-6-14-50(4-2)85(79,80)69-61(75)43-17-24-58-56(32-43)71(35-45-16-21-55(45)66)36-63(39-83-58)25-9-11-41-29-47(67)18-22-52(41)63/h7-8,17-19,22-24,27-33,44-45,49-50,54-55,60,73-74,77-78H,3-6,9-16,20-21,25-26,34-40H2,1-2H3,(H,69,75)(H,70,76)/b27-7+,28-8-/t44-,45-,49+,50+,54+,55+,60?,63-,64-,65+,66+/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-18'-[[(3'R,4S,6'R,7'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]-hydroxymethyl]-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-8,16,18,24-tetraene]-15'-one?

(3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-18'-[[(3'R,4S,6'R,7'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]-hydroxymethyl]-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-8,16,18,24-tetraene]-15'-one has a molecular weight of 1256.42 g/mol, XLogP of 9.56, 5 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,12'R)-7-chloro-18'-[[(3'R,4S,6'R,7'R,8'E,12'R)-7-chloro-12'-ethyl-7'-hydroxy-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]-hydroxymethyl]-12'-ethyl-7'-hydroxy-7'-(hydroxymethyl)-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-8,16,18,24-tetraene]-15'-one is sourced from PubChem (CID 166942230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).