(3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-18'-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7',11',12'-trimethyl-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-16(25),17,19(24)-triene]-7'-yl]oxy-7'-hydroxy-7',11',12'-trimethyl-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

C66H84Cl2N4O10S2 — CID 166942198

About (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-18'-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7',11',12'-trimethyl-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-16(25),17,19(24)-triene]-7'-yl]oxy-7'-hydroxy-7',11',12'-trimethyl-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-18'-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7',11',12'-trimethyl-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-16(25),17,19(24)-triene]-7'-yl]oxy-7'-hydroxy-7',11',12'-trimethyl-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 (PubChem CID 166942198) has the molecular formula C66H84Cl2N4O10S2 and a molecular weight of 1228.46 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-18'-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7',11',12'-trimethyl-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-16(25),17,19(24)-triene]-7'-yl]oxy-7'-hydroxy-7',11',12'-trimethyl-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.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-18'-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7',11',12'-trimethyl-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-16(25),17,19(24)-triene]-7'-yl]oxy-7'-hydroxy-7',11',12'-trimethyl-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
• PubChem CID: 166942198
• Molecular Formula: C66H84Cl2N4O10S2
• Molecular Weight: 1228.46 g/mol
• Exact Mass: 1226.50
• IUPAC Name: (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-18'-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7',11',12'-trimethyl-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-16(25),17,19(24)-triene]-7'-yl]oxy-7'-hydroxy-7',11',12'-trimethyl-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
• SMILES: C[C@@H]1[C@@H](C)CCC[C@](C)(O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3c(O[C@]4(C)CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c5ccc6c(c5)N(C[C@@H]5CC[C@H]54)C[C@@]4(CCCc5cc(Cl)ccc54)CO6)cc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C66H84Cl2N4O10S2/c1-40-11-7-25-63(5,75)52-20-15-47(52)34-72-37-66(28-10-14-45-30-51(68)19-23-55(45)66)39-81-60-57(72)32-49(62(74)70-84(78,79)42(40)3)33-59(60)82-64(6)26-8-12-41(2)43(4)83(76,77)69-61(73)46-17-24-58-56(31-46)71(35-48-16-21-53(48)64)36-65(38-80-58)27-9-13-44-29-50(67)18-22-54(44)65/h17-19,22-24,29-33,40-43,47-48,52-53,75H,7-16,20-21,25-28,34-39H2,1-6H3,(H,69,73)(H,70,74)/t40-,41-,42+,43+,47-,48-,52+,53+,63-,64+,65-,66-/m0/s1
• InChIKey: KYLSXUGFYGMPBO-BKIQEGAWSA-N
• XLogP: 12.12
• TPSA: 180.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.46
LogP ≤ 5	12.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-18'-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7',11',12'-trimethyl-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-16(25),17,19(24)-triene]-7'-yl]oxy-7'-hydroxy-7',11',12'-trimethyl-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?

The IUPAC name of (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-18'-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7',11',12'-trimethyl-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-16(25),17,19(24)-triene]-7'-yl]oxy-7'-hydroxy-7',11',12'-trimethyl-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 (CID 166942198) is (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-18'-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7',11',12'-trimethyl-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-16(25),17,19(24)-triene]-7'-yl]oxy-7'-hydroxy-7',11',12'-trimethyl-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.

What is the SMILES notation for (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-18'-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7',11',12'-trimethyl-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-16(25),17,19(24)-triene]-7'-yl]oxy-7'-hydroxy-7',11',12'-trimethyl-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?

The canonical SMILES for (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-18'-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7',11',12'-trimethyl-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-16(25),17,19(24)-triene]-7'-yl]oxy-7'-hydroxy-7',11',12'-trimethyl-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 is C[C@@H]1[C@@H](C)CCC[C@](C)(O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3c(O[C@]4(C)CCC[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c5ccc6c(c5)N(C[C@@H]5CC[C@H]54)C[C@@]4(CCCc5cc(Cl)ccc54)CO6)cc(cc32)C(=O)NS1(=O)=O.

What is the InChIKey of (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-18'-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7',11',12'-trimethyl-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-16(25),17,19(24)-triene]-7'-yl]oxy-7'-hydroxy-7',11',12'-trimethyl-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?

The InChIKey is KYLSXUGFYGMPBO-BKIQEGAWSA-N. The full InChI is InChI=1S/C66H84Cl2N4O10S2/c1-40-11-7-25-63(5,75)52-20-15-47(52)34-72-37-66(28-10-14-45-30-51(68)19-23-55(45)66)39-81-60-57(72)32-49(62(74)70-84(78,79)42(40)3)33-59(60)82-64(6)26-8-12-41(2)43(4)83(76,77)69-61(73)46-17-24-58-56(31-46)71(35-48-16-21-53(48)64)36-65(38-80-58)27-9-13-44-29-50(67)18-22-54(44)65/h17-19,22-24,29-33,40-43,47-48,52-53,75H,7-16,20-21,25-28,34-39H2,1-6H3,(H,69,73)(H,70,74)/t40-,41-,42+,43+,47-,48-,52+,53+,63-,64+,65-,66-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-18'-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7',11',12'-trimethyl-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-16(25),17,19(24)-triene]-7'-yl]oxy-7'-hydroxy-7',11',12'-trimethyl-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-18'-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7',11',12'-trimethyl-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-16(25),17,19(24)-triene]-7'-yl]oxy-7'-hydroxy-7',11',12'-trimethyl-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 has a molecular weight of 1228.46 g/mol, XLogP of 12.12, 2 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,11'S,12'R)-7-chloro-18'-[(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7',11',12'-trimethyl-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-16(25),17,19(24)-triene]-7'-yl]oxy-7'-hydroxy-7',11',12'-trimethyl-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 is sourced from PubChem (CID 166942198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).