(3'R,4S,6'R,7'S,11'S,13'R)-7-chloro-13'-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 172738949

About (3'R,4S,6'R,7'S,11'S,13'R)-7-chloro-13'-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'S,11'S,13'R)-7-chloro-13'-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 172738949) has the molecular formula C32H39ClN2O4S and a molecular weight of 583.19 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,11'S,13'R)-7-chloro-13'-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'S,11'S,13'R)-7-chloro-13'-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: 172738949
• Molecular Formula: C32H39ClN2O4S
• Molecular Weight: 583.19 g/mol
• Exact Mass: 582.23
• IUPAC Name: (3'R,4S,6'R,7'S,11'S,13'R)-7-chloro-13'-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]1CSNC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H]2C[C@H](CCO2)O1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C32H39ClN2O4S/c1-20-17-40-34-31(36)22-5-9-29-28(14-22)35(16-23-4-7-26(23)30-15-25(39-20)10-12-37-30)18-32(19-38-29)11-2-3-21-13-24(33)6-8-27(21)32/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: IVDZROIVPBKJRG-HDWIDJDFSA-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'S,11'S,13'R)-7-chloro-13'-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'S,11'S,13'R)-7-chloro-13'-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 172738949) is (3'R,4S,6'R,7'S,11'S,13'R)-7-chloro-13'-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'S,11'S,13'R)-7-chloro-13'-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'S,11'S,13'R)-7-chloro-13'-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]1CSNC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H]2C[C@H](CCO2)O1)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'S,11'S,13'R)-7-chloro-13'-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 IVDZROIVPBKJRG-HDWIDJDFSA-N. The full InChI is InChI=1S/C32H39ClN2O4S/c1-20-17-40-34-31(36)22-5-9-29-28(14-22)35(16-23-4-7-26(23)30-15-25(39-20)10-12-37-30)18-32(19-38-29)11-2-3-21-13-24(33)6-8-27(21)32/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'S,11'S,13'R)-7-chloro-13'-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'S,11'S,13'R)-7-chloro-13'-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'S,11'S,13'R)-7-chloro-13'-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 172738949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).