(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]methyl]-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3S)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13',15'-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(25),17,19(24)-tetraene]-7'-yl]methyl]piperazin-1-yl]-5-hydroxypentanoic acid;(3R)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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]methyl]piperazin-1-yl]-5-hydroxypentanoic acid

C174H237Cl4N17O26S5 — CID 159869001

About (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]methyl]-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3S)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13',15'-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(25),17,19(24)-tetraene]-7'-yl]methyl]piperazin-1-yl]-5-hydroxypentanoic acid;(3R)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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]methyl]piperazin-1-yl]-5-hydroxypentanoic acid

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]methyl]-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3S)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13',15'-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(25),17,19(24)-tetraene]-7'-yl]methyl]piperazin-1-yl]-5-hydroxypentanoic acid;(3R)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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]methyl]piperazin-1-yl]-5-hydroxypentanoic acid (PubChem CID 159869001) has the molecular formula C174H237Cl4N17O26S5 and a molecular weight of 3285.05 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]methyl]-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3S)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13',15'-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(25),17,19(24)-tetraene]-7'-yl]methyl]piperazin-1-yl]-5-hydroxypentanoic acid;(3R)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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]methyl]piperazin-1-yl]-5-hydroxypentanoic acid.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]methyl]-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3S)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13',15'-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(25),17,19(24)-tetraene]-7'-yl]methyl]piperazin-1-yl]-5-hydroxypentanoic acid;(3R)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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]methyl]piperazin-1-yl]-5-hydroxypentanoic acid
• PubChem CID: 159869001
• Molecular Formula: C174H237Cl4N17O26S5
• Molecular Weight: 3285.05 g/mol
• Exact Mass: 3280.51
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]methyl]-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3S)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13',15'-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(25),17,19(24)-tetraene]-7'-yl]methyl]piperazin-1-yl]-5-hydroxypentanoic acid;(3R)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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]methyl]piperazin-1-yl]-5-hydroxypentanoic acid
• SMILES: C=CC(=O)N1CCN2CCN(C[C@]3(OC)/C=C/C[C@H](C)[C@@H](C)S(=C)(=O)NC(=O)c4ccc5c(c4)N(C[C@@H]4CC[C@H]43)C[C@@]3(CCCc4cc(Cl)ccc43)CO5)C[C@@H]2C1.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](CN2CC(N4CCS(=O)(=O)CC4)C2)(OC)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](CN2CCN(C(CCO)CC(=O)O)CC2)(OC)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CO[C@@]1(CN2CCN(C(CCO)CC(=O)O)CC2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C45H60ClN5O5S.C44H61ClN4O7S.C43H59ClN4O8S.C42H57ClN4O6S2/c1-6-42(52)50-22-21-49-20-19-48(26-37(49)27-50)29-45(55-4)18-7-9-31(2)32(3)57(5,54)47-43(53)34-12-16-41-40(24-34)51(25-35-11-14-39(35)45)28-44(30-56-41)17-8-10-33-23-36(46)13-15-38(33)44;1-30-7-5-17-44(55-3,28-47-18-20-48(21-19-47)36(15-22-50)25-41(51)52)38-12-9-34(38)26-49-27-43(16-6-8-32-23-35(45)11-13-37(32)43)29-56-40-14-10-33(24-39(40)49)42(53)46-57(4,54)31(30)2;1-29-6-4-16-43(55-3,27-46-17-19-47(20-18-46)35(14-21-49)24-40(50)51)37-11-8-33(37)25-48-26-42(15-5-7-31-22-34(44)10-12-36(31)42)28-56-39-13-9-32(23-38(39)48)41(52)45-57(53,54)30(29)2;1-29-7-5-16-42(52-3,27-45-24-35(25-45)46-17-19-55(50,51)20-18-46)37-12-9-33(37)23-47-26-41(15-6-8-31-21-34(43)11-13-36(31)41)28-53-39-14-10-32(22-38(39)47)40(48)44-54(4,49)30(29)2/h6-7,12-13,15-16,18,23-24,31-32,35,37,39H,1,5,8-11,14,17,19-22,25-30H2,2-4H3,(H,47,53,54);5,10-11,13-14,17,23-24,30-31,34,36,38,50H,4,6-9,12,15-16,18-22,25-29H2,1-3H3,(H,51,52)(H,46,53,54);4,9-10,12-13,16,22-23,29-30,33,35,37,49H,5-8,11,14-15,17-21,24-28H2,1-3H3,(H,45,52)(H,50,51);5,10-11,13-14,16,21-22,29-30,33,35,37H,4,6-9,12,15,17-20,23-28H2,1-3H3,(H,44,48,49)/b18-7+;17-5+;16-4+;16-5+/t31-,32+,35-,37+,39+,44-,45+,57?;30-,31+,34-,36?,38+,43-,44+,57?;29-,30+,33-,35?,37+,42-,43+;29-,30+,33-,37+,41-,42+,54?/m0000/s1
• InChIKey: NSCCGDTYVOYAAE-FDPOWMMYSA-N
• XLogP: 21.09
• TPSA: 483.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 24
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3285.05
LogP ≤ 5	21.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]methyl]-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3S)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13',15'-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(25),17,19(24)-tetraene]-7'-yl]methyl]piperazin-1-yl]-5-hydroxypentanoic acid;(3R)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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]methyl]piperazin-1-yl]-5-hydroxypentanoic acid?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]methyl]-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3S)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13',15'-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(25),17,19(24)-tetraene]-7'-yl]methyl]piperazin-1-yl]-5-hydroxypentanoic acid;(3R)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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]methyl]piperazin-1-yl]-5-hydroxypentanoic acid (CID 159869001) is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]methyl]-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3S)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13',15'-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(25),17,19(24)-tetraene]-7'-yl]methyl]piperazin-1-yl]-5-hydroxypentanoic acid;(3R)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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]methyl]piperazin-1-yl]-5-hydroxypentanoic acid.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]methyl]-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3S)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13',15'-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(25),17,19(24)-tetraene]-7'-yl]methyl]piperazin-1-yl]-5-hydroxypentanoic acid;(3R)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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]methyl]piperazin-1-yl]-5-hydroxypentanoic acid?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]methyl]-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3S)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13',15'-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(25),17,19(24)-tetraene]-7'-yl]methyl]piperazin-1-yl]-5-hydroxypentanoic acid;(3R)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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]methyl]piperazin-1-yl]-5-hydroxypentanoic acid is C=CC(=O)N1CCN2CCN(C[C@]3(OC)/C=C/C[C@H](C)[C@@H](C)S(=C)(=O)NC(=O)c4ccc5c(c4)N(C[C@@H]4CC[C@H]43)C[C@@]3(CCCc4cc(Cl)ccc43)CO5)C[C@@H]2C1.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](CN2CC(N4CCS(=O)(=O)CC4)C2)(OC)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](CN2CCN(C(CCO)CC(=O)O)CC2)(OC)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CO[C@@]1(CN2CCN(C(CCO)CC(=O)O)CC2)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]methyl]-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3S)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13',15'-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(25),17,19(24)-tetraene]-7'-yl]methyl]piperazin-1-yl]-5-hydroxypentanoic acid;(3R)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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]methyl]piperazin-1-yl]-5-hydroxypentanoic acid?

The InChIKey is NSCCGDTYVOYAAE-FDPOWMMYSA-N. The full InChI is InChI=1S/C45H60ClN5O5S.C44H61ClN4O7S.C43H59ClN4O8S.C42H57ClN4O6S2/c1-6-42(52)50-22-21-49-20-19-48(26-37(49)27-50)29-45(55-4)18-7-9-31(2)32(3)57(5,54)47-43(53)34-12-16-41-40(24-34)51(25-35-11-14-39(35)45)28-44(30-56-41)17-8-10-33-23-36(46)13-15-38(33)44;1-30-7-5-17-44(55-3,28-47-18-20-48(21-19-47)36(15-22-50)25-41(51)52)38-12-9-34(38)26-49-27-43(16-6-8-32-23-35(45)11-13-37(32)43)29-56-40-14-10-33(24-39(40)49)42(53)46-57(4,54)31(30)2;1-29-6-4-16-43(55-3,27-46-17-19-47(20-18-46)35(14-21-49)24-40(50)51)37-11-8-33(37)25-48-26-42(15-5-7-31-22-34(44)10-12-36(31)42)28-56-39-13-9-32(23-38(39)48)41(52)45-57(53,54)30(29)2;1-29-7-5-16-42(52-3,27-45-24-35(25-45)46-17-19-55(50,51)20-18-46)37-12-9-33(37)23-47-26-41(15-6-8-31-21-34(43)11-13-36(31)41)28-53-39-14-10-32(22-38(39)47)40(48)44-54(4,49)30(29)2/h6-7,12-13,15-16,18,23-24,31-32,35,37,39H,1,5,8-11,14,17,19-22,25-30H2,2-4H3,(H,47,53,54);5,10-11,13-14,17,23-24,30-31,34,36,38,50H,4,6-9,12,15-16,18-22,25-29H2,1-3H3,(H,51,52)(H,46,53,54);4,9-10,12-13,16,22-23,29-30,33,35,37,49H,5-8,11,14-15,17-21,24-28H2,1-3H3,(H,45,52)(H,50,51);5,10-11,13-14,16,21-22,29-30,33,35,37H,4,6-9,12,15,17-20,23-28H2,1-3H3,(H,44,48,49)/b18-7+;17-5+;16-4+;16-5+/t31-,32+,35-,37+,39+,44-,45+,57?;30-,31+,34-,36?,38+,43-,44+,57?;29-,30+,33-,35?,37+,42-,43+;29-,30+,33-,37+,41-,42+,54?/m0000/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]methyl]-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3S)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13',15'-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(25),17,19(24)-tetraene]-7'-yl]methyl]piperazin-1-yl]-5-hydroxypentanoic acid;(3R)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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]methyl]piperazin-1-yl]-5-hydroxypentanoic acid?

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]methyl]-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3S)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13',15'-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(25),17,19(24)-tetraene]-7'-yl]methyl]piperazin-1-yl]-5-hydroxypentanoic acid;(3R)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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]methyl]piperazin-1-yl]-5-hydroxypentanoic acid has a molecular weight of 3285.05 g/mol, XLogP of 21.09, 24 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7'-[[(9aR)-2-prop-2-enoyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]methyl]-7-chloro-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)azetidin-1-yl]methyl]-7'-methoxy-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-8,16(25),17,19(24)-tetraene]-15'-one;(3S)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13',15'-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(25),17,19(24)-tetraene]-7'-yl]methyl]piperazin-1-yl]-5-hydroxypentanoic acid;(3R)-3-[4-[[(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-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]methyl]piperazin-1-yl]-5-hydroxypentanoic acid is sourced from PubChem (CID 159869001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).