bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxo-7'-[2-oxo-3-[(3R)-2-oxooxolan-3-yl]propyl]spiro[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);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-[2-oxo-3-[(3S)-2-oxooxolan-3-yl]propyl]spiro[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)

C162H200Cl4N8O30S4 — CID 158547711

About bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxo-7'-[2-oxo-3-[(3R)-2-oxooxolan-3-yl]propyl]spiro[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);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-[2-oxo-3-[(3S)-2-oxooxolan-3-yl]propyl]spiro[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)

bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxo-7'-[2-oxo-3-[(3R)-2-oxooxolan-3-yl]propyl]spiro[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);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-[2-oxo-3-[(3S)-2-oxooxolan-3-yl]propyl]spiro[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) (PubChem CID 158547711) has the molecular formula C162H200Cl4N8O30S4 and a molecular weight of 3009.49 g/mol. Its IUPAC name is bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxo-7'-[2-oxo-3-[(3R)-2-oxooxolan-3-yl]propyl]spiro[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);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-[2-oxo-3-[(3S)-2-oxooxolan-3-yl]propyl]spiro[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).

Molecular Properties

• Compound Name: bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxo-7'-[2-oxo-3-[(3R)-2-oxooxolan-3-yl]propyl]spiro[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);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-[2-oxo-3-[(3S)-2-oxooxolan-3-yl]propyl]spiro[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)
• PubChem CID: 158547711
• Molecular Formula: C162H200Cl4N8O30S4
• Molecular Weight: 3009.49 g/mol
• Exact Mass: 3005.20
• IUPAC Name: bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxo-7'-[2-oxo-3-[(3R)-2-oxooxolan-3-yl]propyl]spiro[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);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-[2-oxo-3-[(3S)-2-oxooxolan-3-yl]propyl]spiro[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)
• SMILES: C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](CC(=O)C[C@@H]2CCOC2=O)(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@@](CC(=O)C[C@@H]2CCOC2=O)(OC)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CO[C@@]1(CC(=O)C[C@H]2CCOC2=O)/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.CO[C@@]1(CC(=O)C[C@H]2CCOC2=O)/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/2C41H51ClN2O7S.2C40H49ClN2O8S/c2*1-26-7-5-17-41(49-3,22-33(45)20-30-15-18-50-39(30)47)35-12-9-31(35)23-44-24-40(16-6-8-28-19-32(42)11-13-34(28)40)25-51-37-14-10-29(21-36(37)44)38(46)43-52(4,48)27(26)2;2*1-25-6-4-16-40(49-3,21-32(44)19-29-14-17-50-38(29)46)34-11-8-30(34)22-43-23-39(15-5-7-27-18-31(41)10-12-33(27)39)24-51-36-13-9-28(20-35(36)43)37(45)42-52(47,48)26(25)2/h2*5,10-11,13-14,17,19,21,26-27,30-31,35H,4,6-9,12,15-16,18,20,22-25H2,1-3H3,(H,43,46,48);2*4,9-10,12-13,16,18,20,25-26,29-30,34H,5-8,11,14-15,17,19,21-24H2,1-3H3,(H,42,45)/b2*17-5+;2*16-4+/t2*26-,27+,30-,31-,35+,40-,41+,52?;2*25-,26+,29+,30-,34+,39-,40+/m0000/s1
• InChIKey: HPIFXQZMUWCPFQ-IRHSWGJWSA-N
• XLogP: 25.33
• TPSA: 479.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 20
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3009.49
LogP ≤ 5	25.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxo-7'-[2-oxo-3-[(3R)-2-oxooxolan-3-yl]propyl]spiro[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);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-[2-oxo-3-[(3S)-2-oxooxolan-3-yl]propyl]spiro[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)?

The IUPAC name of bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxo-7'-[2-oxo-3-[(3R)-2-oxooxolan-3-yl]propyl]spiro[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);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-[2-oxo-3-[(3S)-2-oxooxolan-3-yl]propyl]spiro[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) (CID 158547711) is bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxo-7'-[2-oxo-3-[(3R)-2-oxooxolan-3-yl]propyl]spiro[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);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-[2-oxo-3-[(3S)-2-oxooxolan-3-yl]propyl]spiro[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).

What is the SMILES notation for bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxo-7'-[2-oxo-3-[(3R)-2-oxooxolan-3-yl]propyl]spiro[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);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-[2-oxo-3-[(3S)-2-oxooxolan-3-yl]propyl]spiro[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)?

The canonical SMILES for bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxo-7'-[2-oxo-3-[(3R)-2-oxooxolan-3-yl]propyl]spiro[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);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-[2-oxo-3-[(3S)-2-oxooxolan-3-yl]propyl]spiro[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) is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](CC(=O)C[C@@H]2CCOC2=O)(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@@](CC(=O)C[C@@H]2CCOC2=O)(OC)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.CO[C@@]1(CC(=O)C[C@H]2CCOC2=O)/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.CO[C@@]1(CC(=O)C[C@H]2CCOC2=O)/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 bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxo-7'-[2-oxo-3-[(3R)-2-oxooxolan-3-yl]propyl]spiro[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);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-[2-oxo-3-[(3S)-2-oxooxolan-3-yl]propyl]spiro[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)?

The InChIKey is HPIFXQZMUWCPFQ-IRHSWGJWSA-N. The full InChI is InChI=1S/2C41H51ClN2O7S.2C40H49ClN2O8S/c2*1-26-7-5-17-41(49-3,22-33(45)20-30-15-18-50-39(30)47)35-12-9-31(35)23-44-24-40(16-6-8-28-19-32(42)11-13-34(28)40)25-51-37-14-10-29(21-36(37)44)38(46)43-52(4,48)27(26)2;2*1-25-6-4-16-40(49-3,21-32(44)19-29-14-17-50-38(29)46)34-11-8-30(34)22-43-23-39(15-5-7-27-18-31(41)10-12-33(27)39)24-51-36-13-9-28(20-35(36)43)37(45)42-52(47,48)26(25)2/h2*5,10-11,13-14,17,19,21,26-27,30-31,35H,4,6-9,12,15-16,18,20,22-25H2,1-3H3,(H,43,46,48);2*4,9-10,12-13,16,18,20,25-26,29-30,34H,5-8,11,14-15,17,19,21-24H2,1-3H3,(H,42,45)/b2*17-5+;2*16-4+/t2*26-,27+,30-,31-,35+,40-,41+,52?;2*25-,26+,29+,30-,34+,39-,40+/m0000/s1.

What are the key properties of bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxo-7'-[2-oxo-3-[(3R)-2-oxooxolan-3-yl]propyl]spiro[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);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-[2-oxo-3-[(3S)-2-oxooxolan-3-yl]propyl]spiro[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)?

bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxo-7'-[2-oxo-3-[(3R)-2-oxooxolan-3-yl]propyl]spiro[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);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-[2-oxo-3-[(3S)-2-oxooxolan-3-yl]propyl]spiro[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) has a molecular weight of 3009.49 g/mol, XLogP of 25.33, 20 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13'-dioxo-7'-[2-oxo-3-[(3R)-2-oxooxolan-3-yl]propyl]spiro[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);bis((3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13'-methylidene-13'-oxo-7'-[2-oxo-3-[(3S)-2-oxooxolan-3-yl]propyl]spiro[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) is sourced from PubChem (CID 158547711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).