(3R,6R,7S,12S,22S)-7'-chloro-7-hydroxy-12-methyl-13-methylidene-13-oxospiro[10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-22,4'-2,3-dihydro-1H-naphthalene]-15-one

C31H39ClN2O5S — CID 157450756

About (3R,6R,7S,12S,22S)-7'-chloro-7-hydroxy-12-methyl-13-methylidene-13-oxospiro[10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-22,4'-2,3-dihydro-1H-naphthalene]-15-one

(3R,6R,7S,12S,22S)-7'-chloro-7-hydroxy-12-methyl-13-methylidene-13-oxospiro[10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-22,4'-2,3-dihydro-1H-naphthalene]-15-one (PubChem CID 157450756) has the molecular formula C31H39ClN2O5S and a molecular weight of 587.18 g/mol. Its IUPAC name is (3R,6R,7S,12S,22S)-7'-chloro-7-hydroxy-12-methyl-13-methylidene-13-oxospiro[10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-22,4'-2,3-dihydro-1H-naphthalene]-15-one.

Molecular Properties

• Compound Name: (3R,6R,7S,12S,22S)-7'-chloro-7-hydroxy-12-methyl-13-methylidene-13-oxospiro[10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-22,4'-2,3-dihydro-1H-naphthalene]-15-one
• PubChem CID: 157450756
• Molecular Formula: C31H39ClN2O5S
• Molecular Weight: 587.18 g/mol
• Exact Mass: 586.23
• IUPAC Name: (3R,6R,7S,12S,22S)-7'-chloro-7-hydroxy-12-methyl-13-methylidene-13-oxospiro[10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-22,4'-2,3-dihydro-1H-naphthalene]-15-one
• SMILES: C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](O)CCOC[C@@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C31H39ClN2O5S/c1-20-17-38-13-11-28(35)25-8-5-23(25)16-34-18-31(12-3-4-21-14-24(32)7-9-26(21)31)19-39-29-10-6-22(15-27(29)34)30(36)33-40(20,2)37/h6-7,9-10,14-15,20,23,25,28,35H,2-5,8,11-13,16-19H2,1H3,(H,33,36,37)/t20-,23-,25+,28-,31-,40?/m0/s1
• InChIKey: BGEQRYDYMVVZQP-PDTZNKENSA-N
• XLogP: 4.37
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.18
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
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 (3R,6R,7S,12S,22S)-7'-chloro-7-hydroxy-12-methyl-13-methylidene-13-oxospiro[10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-22,4'-2,3-dihydro-1H-naphthalene]-15-one?

The IUPAC name of (3R,6R,7S,12S,22S)-7'-chloro-7-hydroxy-12-methyl-13-methylidene-13-oxospiro[10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-22,4'-2,3-dihydro-1H-naphthalene]-15-one (CID 157450756) is (3R,6R,7S,12S,22S)-7'-chloro-7-hydroxy-12-methyl-13-methylidene-13-oxospiro[10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-22,4'-2,3-dihydro-1H-naphthalene]-15-one.

What is the SMILES notation for (3R,6R,7S,12S,22S)-7'-chloro-7-hydroxy-12-methyl-13-methylidene-13-oxospiro[10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-22,4'-2,3-dihydro-1H-naphthalene]-15-one?

The canonical SMILES for (3R,6R,7S,12S,22S)-7'-chloro-7-hydroxy-12-methyl-13-methylidene-13-oxospiro[10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-22,4'-2,3-dihydro-1H-naphthalene]-15-one is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@H](O)CCOC[C@@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3R,6R,7S,12S,22S)-7'-chloro-7-hydroxy-12-methyl-13-methylidene-13-oxospiro[10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-22,4'-2,3-dihydro-1H-naphthalene]-15-one?

The InChIKey is BGEQRYDYMVVZQP-PDTZNKENSA-N. The full InChI is InChI=1S/C31H39ClN2O5S/c1-20-17-38-13-11-28(35)25-8-5-23(25)16-34-18-31(12-3-4-21-14-24(32)7-9-26(21)31)19-39-29-10-6-22(15-27(29)34)30(36)33-40(20,2)37/h6-7,9-10,14-15,20,23,25,28,35H,2-5,8,11-13,16-19H2,1H3,(H,33,36,37)/t20-,23-,25+,28-,31-,40?/m0/s1.

What are the key properties of (3R,6R,7S,12S,22S)-7'-chloro-7-hydroxy-12-methyl-13-methylidene-13-oxospiro[10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-22,4'-2,3-dihydro-1H-naphthalene]-15-one?

(3R,6R,7S,12S,22S)-7'-chloro-7-hydroxy-12-methyl-13-methylidene-13-oxospiro[10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-22,4'-2,3-dihydro-1H-naphthalene]-15-one has a molecular weight of 587.18 g/mol, XLogP of 4.37, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,7S,12S,22S)-7'-chloro-7-hydroxy-12-methyl-13-methylidene-13-oxospiro[10,20-dioxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene-22,4'-2,3-dihydro-1H-naphthalene]-15-one is sourced from PubChem (CID 157450756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).