(3'R,4S,6'R,7'R,11'S)-7-chloro-7'-(methoxymethyl)-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-16(25),17,19(24)-triene]-15'-one

C34H44ClN3O5S — CID 166817573

About (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-(methoxymethyl)-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-16(25),17,19(24)-triene]-15'-one

(3'R,4S,6'R,7'R,11'S)-7-chloro-7'-(methoxymethyl)-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-16(25),17,19(24)-triene]-15'-one (PubChem CID 166817573) has the molecular formula C34H44ClN3O5S and a molecular weight of 642.26 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-(methoxymethyl)-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-16(25),17,19(24)-triene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-(methoxymethyl)-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-16(25),17,19(24)-triene]-15'-one
• PubChem CID: 166817573
• Molecular Formula: C34H44ClN3O5S
• Molecular Weight: 642.26 g/mol
• Exact Mass: 641.27
• IUPAC Name: (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-(methoxymethyl)-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-16(25),17,19(24)-triene]-15'-one
• SMILES: COC[C@@H]1C2CC(C2)[C@H](C)N(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/C34H44ClN3O5S/c1-21-25-13-26(14-25)29(18-42-3)28-9-6-24(28)17-38-19-34(12-4-5-22-15-27(35)8-10-30(22)34)20-43-32-11-7-23(16-31(32)38)33(39)36-44(40,41)37(21)2/h7-8,10-11,15-16,21,24-26,28-29H,4-6,9,12-14,17-20H2,1-3H3,(H,36,39)/t21-,24-,25?,26?,28+,29+,34-/m0/s1
• InChIKey: MREXKCNNQCLDQO-JBRVCHTASA-N
• XLogP: 5.44
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.26
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-(methoxymethyl)-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-16(25),17,19(24)-triene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-(methoxymethyl)-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-16(25),17,19(24)-triene]-15'-one (CID 166817573) is (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-(methoxymethyl)-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-16(25),17,19(24)-triene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-(methoxymethyl)-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-16(25),17,19(24)-triene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-(methoxymethyl)-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-16(25),17,19(24)-triene]-15'-one is COC[C@@H]1C2CC(C2)[C@H](C)N(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'R,11'S)-7-chloro-7'-(methoxymethyl)-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-16(25),17,19(24)-triene]-15'-one?

The InChIKey is MREXKCNNQCLDQO-JBRVCHTASA-N. The full InChI is InChI=1S/C34H44ClN3O5S/c1-21-25-13-26(14-25)29(18-42-3)28-9-6-24(28)17-38-19-34(12-4-5-22-15-27(35)8-10-30(22)34)20-43-32-11-7-23(16-31(32)38)33(39)36-44(40,41)37(21)2/h7-8,10-11,15-16,21,24-26,28-29H,4-6,9,12-14,17-20H2,1-3H3,(H,36,39)/t21-,24-,25?,26?,28+,29+,34-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-(methoxymethyl)-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-16(25),17,19(24)-triene]-15'-one?

(3'R,4S,6'R,7'R,11'S)-7-chloro-7'-(methoxymethyl)-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-16(25),17,19(24)-triene]-15'-one has a molecular weight of 642.26 g/mol, XLogP of 5.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'R,11'S)-7-chloro-7'-(methoxymethyl)-11',12'-dimethyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,12,14-triazapentacyclo[14.7.2.18,10.03,6.019,24]hexacosa-16(25),17,19(24)-triene]-15'-one is sourced from PubChem (CID 166817573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).