(3'R,4S,6'R,7'R,11'S,14'R)-7-chloro-14'-methylspiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one

C32H39ClN2O4S — CID 172864977

About (3'R,4S,6'R,7'R,11'S,14'R)-7-chloro-14'-methylspiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15-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,11'S,14'R)-7-chloro-14'-methylspiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one (PubChem CID 172864977) has the molecular formula C32H39ClN2O4S and a molecular weight of 583.19 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,11'S,14'R)-7-chloro-14'-methylspiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15-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,11'S,14'R)-7-chloro-14'-methylspiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one
• PubChem CID: 172864977
• Molecular Formula: C32H39ClN2O4S
• Molecular Weight: 583.19 g/mol
• Exact Mass: 582.23
• IUPAC Name: (3'R,4S,6'R,7'R,11'S,14'R)-7-chloro-14'-methylspiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15-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]1CO[C@H]2CCO[C@H](C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1
• InChI: InChI=1S/C32H39ClN2O4S/c1-20-17-38-25-10-12-37-30(15-25)26-7-4-23(26)16-35-18-32(11-2-3-21-13-24(33)6-8-27(21)32)19-39-29-9-5-22(14-28(29)35)31(36)34-40-20/h5-6,8-9,13-14,20,23,25-26,30H,2-4,7,10-12,15-19H2,1H3,(H,34,36)/t20-,23+,25+,26-,30-,32+/m1/s1
• InChIKey: ZWDUXLKNBWSGFO-UWWODACLSA-N
• XLogP: 6.18
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.19
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'R,11'S,14'R)-7-chloro-14'-methylspiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15-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,11'S,14'R)-7-chloro-14'-methylspiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15-thia-1,16-diazapentacyclo[16.7.2.17,11.03,6.021,26]octacosa-18(27),19,21(26)-triene]-17'-one (CID 172864977) is (3'R,4S,6'R,7'R,11'S,14'R)-7-chloro-14'-methylspiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15-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,11'S,14'R)-7-chloro-14'-methylspiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15-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,11'S,14'R)-7-chloro-14'-methylspiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15-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]1CO[C@H]2CCO[C@H](C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1.

What is the InChIKey of (3'R,4S,6'R,7'R,11'S,14'R)-7-chloro-14'-methylspiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15-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 ZWDUXLKNBWSGFO-UWWODACLSA-N. The full InChI is InChI=1S/C32H39ClN2O4S/c1-20-17-38-25-10-12-37-30(15-25)26-7-4-23(26)16-35-18-32(11-2-3-21-13-24(33)6-8-27(21)32)19-39-29-9-5-22(14-28(29)35)31(36)34-40-20/h5-6,8-9,13-14,20,23,25-26,30H,2-4,7,10-12,15-19H2,1H3,(H,34,36)/t20-,23+,25+,26-,30-,32+/m1/s1.

What are the key properties of (3'R,4S,6'R,7'R,11'S,14'R)-7-chloro-14'-methylspiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15-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,11'S,14'R)-7-chloro-14'-methylspiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15-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 583.19 g/mol, XLogP of 6.18, 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'R,11'S,14'R)-7-chloro-14'-methylspiro[2,3-dihydro-1H-naphthalene-4,24'-8,12,22-trioxa-15-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 172864977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).