(3'R,4S,6'R,7'S,9'R,11'S)-7-chloro-9'-methyl-15'-methylidene-15'-oxospiro[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

C33H41ClN2O5S — CID 158733280

About (3'R,4S,6'R,7'S,9'R,11'S)-7-chloro-9'-methyl-15'-methylidene-15'-oxospiro[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'R,11'S)-7-chloro-9'-methyl-15'-methylidene-15'-oxospiro[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 158733280) has the molecular formula C33H41ClN2O5S and a molecular weight of 613.22 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,9'R,11'S)-7-chloro-9'-methyl-15'-methylidene-15'-oxospiro[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'S,9'R,11'S)-7-chloro-9'-methyl-15'-methylidene-15'-oxospiro[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: 158733280
• Molecular Formula: C33H41ClN2O5S
• Molecular Weight: 613.22 g/mol
• Exact Mass: 612.24
• IUPAC Name: (3'R,4S,6'R,7'S,9'R,11'S)-7-chloro-9'-methyl-15'-methylidene-15'-oxospiro[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=S1(=O)CCO[C@H]2C[C@@H](C)O[C@@H](C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)N1
• InChI: InChI=1S/C33H41ClN2O5S/c1-21-14-26-17-31(41-21)27-8-5-24(27)18-36-19-33(11-3-4-22-15-25(34)7-9-28(22)33)20-40-30-10-6-23(16-29(30)36)32(37)35-42(2,38)13-12-39-26/h6-7,9-10,15-16,21,24,26-27,31H,2-5,8,11-14,17-20H2,1H3,(H,35,37,38)/t21-,24+,26+,27-,31+,33+,42?/m1/s1
• InChIKey: ZMPVHKPQVZBPSD-DKHKGGSWSA-N
• XLogP: 5.17
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.22
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,9'R,11'S)-7-chloro-9'-methyl-15'-methylidene-15'-oxospiro[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'S,9'R,11'S)-7-chloro-9'-methyl-15'-methylidene-15'-oxospiro[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 158733280) is (3'R,4S,6'R,7'S,9'R,11'S)-7-chloro-9'-methyl-15'-methylidene-15'-oxospiro[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'S,9'R,11'S)-7-chloro-9'-methyl-15'-methylidene-15'-oxospiro[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'S,9'R,11'S)-7-chloro-9'-methyl-15'-methylidene-15'-oxospiro[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=S1(=O)CCO[C@H]2C[C@@H](C)O[C@@H](C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)N1.

What is the InChIKey of (3'R,4S,6'R,7'S,9'R,11'S)-7-chloro-9'-methyl-15'-methylidene-15'-oxospiro[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 ZMPVHKPQVZBPSD-DKHKGGSWSA-N. The full InChI is InChI=1S/C33H41ClN2O5S/c1-21-14-26-17-31(41-21)27-8-5-24(27)18-36-19-33(11-3-4-22-15-25(34)7-9-28(22)33)20-40-30-10-6-23(16-29(30)36)32(37)35-42(2,38)13-12-39-26/h6-7,9-10,15-16,21,24,26-27,31H,2-5,8,11-14,17-20H2,1H3,(H,35,37,38)/t21-,24+,26+,27-,31+,33+,42?/m1/s1.

What are the key properties of (3'R,4S,6'R,7'S,9'R,11'S)-7-chloro-9'-methyl-15'-methylidene-15'-oxospiro[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'R,11'S)-7-chloro-9'-methyl-15'-methylidene-15'-oxospiro[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 613.22 g/mol, XLogP of 5.17, 0 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'S,9'R,11'S)-7-chloro-9'-methyl-15'-methylidene-15'-oxospiro[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 158733280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).