(3'R,4S,6'R,7'S,8'S,10'S)-7-chloro-7'-hydroxy-14'-methylidene-14'-oxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.08,10.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one

C32H39ClN2O4S — CID 162040235

About (3'R,4S,6'R,7'S,8'S,10'S)-7-chloro-7'-hydroxy-14'-methylidene-14'-oxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.08,10.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one

(3'R,4S,6'R,7'S,8'S,10'S)-7-chloro-7'-hydroxy-14'-methylidene-14'-oxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.08,10.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one (PubChem CID 162040235) 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,8'S,10'S)-7-chloro-7'-hydroxy-14'-methylidene-14'-oxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.08,10.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'S,10'S)-7-chloro-7'-hydroxy-14'-methylidene-14'-oxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.08,10.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one
• PubChem CID: 162040235
• Molecular Formula: C32H39ClN2O4S
• Molecular Weight: 583.19 g/mol
• Exact Mass: 582.23
• IUPAC Name: (3'R,4S,6'R,7'S,8'S,10'S)-7-chloro-7'-hydroxy-14'-methylidene-14'-oxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.08,10.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one
• SMILES: C=S1(=O)CCC[C@H]2C[C@@H]2[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)N1
• InChI: InChI=1S/C32H39ClN2O4S/c1-40(38)13-3-5-20-15-26(20)30(36)25-9-6-23(25)17-35-18-32(12-2-4-21-14-24(33)8-10-27(21)32)19-39-29-11-7-22(16-28(29)35)31(37)34-40/h7-8,10-11,14,16,20,23,25-26,30,36H,1-6,9,12-13,15,17-19H2,(H,34,37,38)/t20-,23-,25+,26-,30+,32-,40?/m0/s1
• InChIKey: YZMWADAABBEGSS-PSRGMAJQSA-N
• XLogP: 4.99
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.19
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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,8'S,10'S)-7-chloro-7'-hydroxy-14'-methylidene-14'-oxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.08,10.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one?

The IUPAC name of (3'R,4S,6'R,7'S,8'S,10'S)-7-chloro-7'-hydroxy-14'-methylidene-14'-oxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.08,10.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one (CID 162040235) is (3'R,4S,6'R,7'S,8'S,10'S)-7-chloro-7'-hydroxy-14'-methylidene-14'-oxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.08,10.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'S,10'S)-7-chloro-7'-hydroxy-14'-methylidene-14'-oxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.08,10.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,8'S,10'S)-7-chloro-7'-hydroxy-14'-methylidene-14'-oxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.08,10.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one is C=S1(=O)CCC[C@H]2C[C@@H]2[C@H](O)[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,8'S,10'S)-7-chloro-7'-hydroxy-14'-methylidene-14'-oxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.08,10.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one?

The InChIKey is YZMWADAABBEGSS-PSRGMAJQSA-N. The full InChI is InChI=1S/C32H39ClN2O4S/c1-40(38)13-3-5-20-15-26(20)30(36)25-9-6-23(25)17-35-18-32(12-2-4-21-14-24(33)8-10-27(21)32)19-39-29-11-7-22(16-28(29)35)31(37)34-40/h7-8,10-11,14,16,20,23,25-26,30,36H,1-6,9,12-13,15,17-19H2,(H,34,37,38)/t20-,23-,25+,26-,30+,32-,40?/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'S,10'S)-7-chloro-7'-hydroxy-14'-methylidene-14'-oxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.08,10.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one?

(3'R,4S,6'R,7'S,8'S,10'S)-7-chloro-7'-hydroxy-14'-methylidene-14'-oxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.08,10.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one has a molecular weight of 583.19 g/mol, XLogP of 4.99, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'S,10'S)-7-chloro-7'-hydroxy-14'-methylidene-14'-oxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazapentacyclo[15.7.2.03,6.08,10.020,25]hexacosa-17(26),18,20(25)-triene]-16'-one is sourced from PubChem (CID 162040235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).