(3'R,4S,6'R,7'S,11'S)-13'-amino-7-chloro-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-15'-one

C32H42ClN3O4S — CID 153280030

About (3'R,4S,6'R,7'S,11'S)-13'-amino-7-chloro-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-15'-one

(3'R,4S,6'R,7'S,11'S)-13'-amino-7-chloro-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 153280030) has the molecular formula C32H42ClN3O4S and a molecular weight of 600.23 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,11'S)-13'-amino-7-chloro-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,11'S)-13'-amino-7-chloro-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 153280030
• Molecular Formula: C32H42ClN3O4S
• Molecular Weight: 600.23 g/mol
• Exact Mass: 599.26
• IUPAC Name: (3'R,4S,6'R,7'S,11'S)-13'-amino-7-chloro-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-15'-one
• SMILES: CO[C@H]1CCC[C@H](C)CS(N)(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C32H42ClN3O4S/c1-21-5-3-7-29(39-2)26-11-8-24(26)17-36-19-32(14-4-6-22-15-25(33)10-12-27(22)32)20-40-30-13-9-23(16-28(30)36)31(37)35-41(34,38)18-21/h9-10,12-13,15-16,21,24,26,29H,3-8,11,14,17-20H2,1-2H3,(H2,34,35,37,38)/t21-,24-,26+,29-,32-,41?/m0/s1
• InChIKey: YVRYVRROWXEYRV-AQMCCNSYSA-N
• XLogP: 6.16
• TPSA: 94.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.23
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,11'S)-13'-amino-7-chloro-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'S,11'S)-13'-amino-7-chloro-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-15'-one (CID 153280030) is (3'R,4S,6'R,7'S,11'S)-13'-amino-7-chloro-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'S,11'S)-13'-amino-7-chloro-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'S,11'S)-13'-amino-7-chloro-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-15'-one is CO[C@H]1CCC[C@H](C)CS(N)(=O)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'S,11'S)-13'-amino-7-chloro-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is YVRYVRROWXEYRV-AQMCCNSYSA-N. The full InChI is InChI=1S/C32H42ClN3O4S/c1-21-5-3-7-29(39-2)26-11-8-24(26)17-36-19-32(14-4-6-22-15-25(33)10-12-27(22)32)20-40-30-13-9-23(16-28(30)36)31(37)35-41(34,38)18-21/h9-10,12-13,15-16,21,24,26,29H,3-8,11,14,17-20H2,1-2H3,(H2,34,35,37,38)/t21-,24-,26+,29-,32-,41?/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,11'S)-13'-amino-7-chloro-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-15'-one?

(3'R,4S,6'R,7'S,11'S)-13'-amino-7-chloro-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 600.23 g/mol, XLogP of 6.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,11'S)-13'-amino-7-chloro-7'-methoxy-11'-methyl-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-13,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 153280030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).