(3'R,4S,6'S,8'Z,11'S,12'S)-7-chloro-11'-hydroxy-12'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

C31H37ClN2O3S — CID 162455825

About (3'R,4S,6'S,8'Z,11'S,12'S)-7-chloro-11'-hydroxy-12'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

(3'R,4S,6'S,8'Z,11'S,12'S)-7-chloro-11'-hydroxy-12'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 162455825) has the molecular formula C31H37ClN2O3S and a molecular weight of 553.17 g/mol. Its IUPAC name is (3'R,4S,6'S,8'Z,11'S,12'S)-7-chloro-11'-hydroxy-12'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'S,8'Z,11'S,12'S)-7-chloro-11'-hydroxy-12'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 162455825
• Molecular Formula: C31H37ClN2O3S
• Molecular Weight: 553.17 g/mol
• Exact Mass: 552.22
• IUPAC Name: (3'R,4S,6'S,8'Z,11'S,12'S)-7-chloro-11'-hydroxy-12'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• SMILES: C[C@@H]1SNC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2C/C=C\C[C@@H]1O)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C31H37ClN2O3S/c1-20-28(35)7-3-2-5-21-8-9-24(21)17-34-18-31(14-4-6-22-15-25(32)11-12-26(22)31)19-37-29-13-10-23(16-27(29)34)30(36)33-38-20/h2-3,10-13,15-16,20-21,24,28,35H,4-9,14,17-19H2,1H3,(H,33,36)/b3-2-/t20-,21+,24-,28-,31-/m0/s1
• InChIKey: ZBNWNSNGNPNHJS-ZOBCILRFSA-N
• XLogP: 6.32
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.17
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'S,8'Z,11'S,12'S)-7-chloro-11'-hydroxy-12'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The IUPAC name of (3'R,4S,6'S,8'Z,11'S,12'S)-7-chloro-11'-hydroxy-12'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (CID 162455825) is (3'R,4S,6'S,8'Z,11'S,12'S)-7-chloro-11'-hydroxy-12'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one.

What is the SMILES notation for (3'R,4S,6'S,8'Z,11'S,12'S)-7-chloro-11'-hydroxy-12'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The canonical SMILES for (3'R,4S,6'S,8'Z,11'S,12'S)-7-chloro-11'-hydroxy-12'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is C[C@@H]1SNC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2C/C=C\C[C@@H]1O)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'S,8'Z,11'S,12'S)-7-chloro-11'-hydroxy-12'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is ZBNWNSNGNPNHJS-ZOBCILRFSA-N. The full InChI is InChI=1S/C31H37ClN2O3S/c1-20-28(35)7-3-2-5-21-8-9-24(21)17-34-18-31(14-4-6-22-15-25(32)11-12-26(22)31)19-37-29-13-10-23(16-27(29)34)30(36)33-38-20/h2-3,10-13,15-16,20-21,24,28,35H,4-9,14,17-19H2,1H3,(H,33,36)/b3-2-/t20-,21+,24-,28-,31-/m0/s1.

What are the key properties of (3'R,4S,6'S,8'Z,11'S,12'S)-7-chloro-11'-hydroxy-12'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

(3'R,4S,6'S,8'Z,11'S,12'S)-7-chloro-11'-hydroxy-12'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one has a molecular weight of 553.17 g/mol, XLogP of 6.32, 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'S,8'Z,11'S,12'S)-7-chloro-11'-hydroxy-12'-methylspiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 162455825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).