(3'R,4S,6'R,7'R,8'E,11'S,12'S)-7-chloro-7'-methoxy-12'-(methoxymethyl)-11'-methyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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(25),17,19(24)-tetraene]-15'-one

C42H57ClN4O7S — CID 138669618

About (3'R,4S,6'R,7'R,8'E,11'S,12'S)-7-chloro-7'-methoxy-12'-(methoxymethyl)-11'-methyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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(25),17,19(24)-tetraene]-15'-one

(3'R,4S,6'R,7'R,8'E,11'S,12'S)-7-chloro-7'-methoxy-12'-(methoxymethyl)-11'-methyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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(25),17,19(24)-tetraene]-15'-one (PubChem CID 138669618) has the molecular formula C42H57ClN4O7S and a molecular weight of 797.46 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,8'E,11'S,12'S)-7-chloro-7'-methoxy-12'-(methoxymethyl)-11'-methyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'R,8'E,11'S,12'S)-7-chloro-7'-methoxy-12'-(methoxymethyl)-11'-methyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 138669618
• Molecular Formula: C42H57ClN4O7S
• Molecular Weight: 797.46 g/mol
• Exact Mass: 796.36
• IUPAC Name: (3'R,4S,6'R,7'R,8'E,11'S,12'S)-7-chloro-7'-methoxy-12'-(methoxymethyl)-11'-methyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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(25),17,19(24)-tetraene]-15'-one
• SMILES: COC[C@@H]1[C@@H](C)C/C=C/[C@@](CN2CCN(C3COC3)CC2)(OC)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
• InChI: InChI=1S/C42H57ClN4O7S/c1-29-6-4-15-42(52-3,27-45-16-18-46(19-17-45)34-23-53-24-34)36-11-8-32(36)22-47-26-41(14-5-7-30-20-33(43)10-12-35(30)41)28-54-38-13-9-31(21-37(38)47)40(48)44-55(49,50)39(29)25-51-2/h4,9-10,12-13,15,20-21,29,32,34,36,39H,5-8,11,14,16-19,22-28H2,1-3H3,(H,44,48)/b15-4+/t29-,32-,36+,39+,41-,42-/m0/s1
• InChIKey: IHTYGMHVOQHKSH-QRMXBDNVSA-N
• XLogP: 4.91
• TPSA: 109.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	797.46
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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'R,8'E,11'S,12'S)-7-chloro-7'-methoxy-12'-(methoxymethyl)-11'-methyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'R,8'E,11'S,12'S)-7-chloro-7'-methoxy-12'-(methoxymethyl)-11'-methyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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(25),17,19(24)-tetraene]-15'-one (CID 138669618) is (3'R,4S,6'R,7'R,8'E,11'S,12'S)-7-chloro-7'-methoxy-12'-(methoxymethyl)-11'-methyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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(25),17,19(24)-tetraene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'R,8'E,11'S,12'S)-7-chloro-7'-methoxy-12'-(methoxymethyl)-11'-methyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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(25),17,19(24)-tetraene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'R,8'E,11'S,12'S)-7-chloro-7'-methoxy-12'-(methoxymethyl)-11'-methyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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(25),17,19(24)-tetraene]-15'-one is COC[C@@H]1[C@@H](C)C/C=C/[C@@](CN2CCN(C3COC3)CC2)(OC)[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'R,8'E,11'S,12'S)-7-chloro-7'-methoxy-12'-(methoxymethyl)-11'-methyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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(25),17,19(24)-tetraene]-15'-one?

The InChIKey is IHTYGMHVOQHKSH-QRMXBDNVSA-N. The full InChI is InChI=1S/C42H57ClN4O7S/c1-29-6-4-15-42(52-3,27-45-16-18-46(19-17-45)34-23-53-24-34)36-11-8-32(36)22-47-26-41(14-5-7-30-20-33(43)10-12-35(30)41)28-54-38-13-9-31(21-37(38)47)40(48)44-55(49,50)39(29)25-51-2/h4,9-10,12-13,15,20-21,29,32,34,36,39H,5-8,11,14,16-19,22-28H2,1-3H3,(H,44,48)/b15-4+/t29-,32-,36+,39+,41-,42-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'R,8'E,11'S,12'S)-7-chloro-7'-methoxy-12'-(methoxymethyl)-11'-methyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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(25),17,19(24)-tetraene]-15'-one?

(3'R,4S,6'R,7'R,8'E,11'S,12'S)-7-chloro-7'-methoxy-12'-(methoxymethyl)-11'-methyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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(25),17,19(24)-tetraene]-15'-one has a molecular weight of 797.46 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'R,8'E,11'S,12'S)-7-chloro-7'-methoxy-12'-(methoxymethyl)-11'-methyl-7'-[[4-(oxetan-3-yl)piperazin-1-yl]methyl]-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(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 138669618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).