(3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'R,9'R,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'S,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one

C96H117Cl3N6O18S3 — CID 162136856

About (3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'R,9'R,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'S,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one

(3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'R,9'R,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'S,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one (PubChem CID 162136856) has the molecular formula C96H117Cl3N6O18S3 and a molecular weight of 1845.58 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'R,9'R,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'S,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'R,9'R,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'S,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one
• PubChem CID: 162136856
• Molecular Formula: C96H117Cl3N6O18S3
• Molecular Weight: 1845.58 g/mol
• Exact Mass: 1842.67
• IUPAC Name: (3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'R,9'R,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'S,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one
• SMILES: C[C@@H]1C[C@H]2C[C@@H](O1)[C@@H]1CC[C@H]1CN1C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc31)C(=O)NS(=O)(=O)CCO2.C[C@H]1C[C@H]2C[C@@H](O1)[C@@H]1CC[C@H]1CN1C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc31)C(=O)NS(=O)(=O)CCO2.C[C@H]1C[C@H]2C[C@H](O1)[C@@H]1CC[C@H]1CN1C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc31)C(=O)NS(=O)(=O)CCO2
• InChI: InChI=1S/3C32H39ClN2O6S/c3*1-20-13-25-16-30(41-20)26-7-4-23(26)17-35-18-32(10-2-3-21-14-24(33)6-8-27(21)32)19-40-29-9-5-22(15-28(29)35)31(36)34-42(37,38)12-11-39-25/h3*5-6,8-9,14-15,20,23,25-26,30H,2-4,7,10-13,16-19H2,1H3,(H,34,36)/t20-,23+,25+,26-,30-,32+;20-,23-,25-,26+,30+,32-;20-,23-,25-,26+,30-,32-/m100/s1
• InChIKey: ZJKFWFUHXYPUOP-HJDNJRFNSA-N
• XLogP: 14.60
• TPSA: 282.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1845.58
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'R,9'R,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'S,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one?

The IUPAC name of (3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'R,9'R,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'S,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one (CID 162136856) is (3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'R,9'R,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'S,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one.

What is the SMILES notation for (3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'R,9'R,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'S,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one?

The canonical SMILES for (3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'R,9'R,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'S,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one is C[C@@H]1C[C@H]2C[C@@H](O1)[C@@H]1CC[C@H]1CN1C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc31)C(=O)NS(=O)(=O)CCO2.C[C@H]1C[C@H]2C[C@@H](O1)[C@@H]1CC[C@H]1CN1C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc31)C(=O)NS(=O)(=O)CCO2.C[C@H]1C[C@H]2C[C@H](O1)[C@@H]1CC[C@H]1CN1C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc31)C(=O)NS(=O)(=O)CCO2.

What is the InChIKey of (3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'R,9'R,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'S,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one?

The InChIKey is ZJKFWFUHXYPUOP-HJDNJRFNSA-N. The full InChI is InChI=1S/3C32H39ClN2O6S/c3*1-20-13-25-16-30(41-20)26-7-4-23(26)17-35-18-32(10-2-3-21-14-24(33)6-8-27(21)32)19-40-29-9-5-22(15-28(29)35)31(36)34-42(37,38)12-11-39-25/h3*5-6,8-9,14-15,20,23,25-26,30H,2-4,7,10-13,16-19H2,1H3,(H,34,36)/t20-,23+,25+,26-,30-,32+;20-,23-,25-,26+,30+,32-;20-,23-,25-,26+,30-,32-/m100/s1.

What are the key properties of (3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'R,9'R,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'S,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one?

(3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'R,9'R,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'S,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one has a molecular weight of 1845.58 g/mol, XLogP of 14.60, 0 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'R,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'R,9'R,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one;(3'R,4S,6'R,7'S,9'S,11'S)-7-chloro-9'-methyl-15',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15λ6-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one is sourced from PubChem (CID 162136856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).