(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-propan-2-yloxyspiro[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

C35H45ClN2O3S — CID 126732541

About (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-propan-2-yloxyspiro[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'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-propan-2-yloxyspiro[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 126732541) has the molecular formula C35H45ClN2O3S and a molecular weight of 609.28 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-propan-2-yloxyspiro[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'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-propan-2-yloxyspiro[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: 126732541
• Molecular Formula: C35H45ClN2O3S
• Molecular Weight: 609.28 g/mol
• Exact Mass: 608.28
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-propan-2-yloxyspiro[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: CC(C)O[C@H]1/C=C/C[C@H](C)[C@@H](C)SNC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C35H45ClN2O3S/c1-22(2)41-32-9-5-7-23(3)24(4)42-37-34(39)26-11-15-33-31(18-26)38(19-27-10-13-29(27)32)20-35(21-40-33)16-6-8-25-17-28(36)12-14-30(25)35/h5,9,11-12,14-15,17-18,22-24,27,29,32H,6-8,10,13,16,19-21H2,1-4H3,(H,37,39)/b9-5+/t23-,24+,27-,29+,32-,35-/m0/s1
• InChIKey: AVGZUQKHTIZFDP-JUOPTCLOSA-N
• XLogP: 8.00
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.28
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
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'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-propan-2-yloxyspiro[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'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-propan-2-yloxyspiro[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 126732541) is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-propan-2-yloxyspiro[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'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-propan-2-yloxyspiro[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'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-propan-2-yloxyspiro[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 CC(C)O[C@H]1/C=C/C[C@H](C)[C@@H](C)SNC(=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,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-propan-2-yloxyspiro[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 AVGZUQKHTIZFDP-JUOPTCLOSA-N. The full InChI is InChI=1S/C35H45ClN2O3S/c1-22(2)41-32-9-5-7-23(3)24(4)42-37-34(39)26-11-15-33-31(18-26)38(19-27-10-13-29(27)32)20-35(21-40-33)16-6-8-25-17-28(36)12-14-30(25)35/h5,9,11-12,14-15,17-18,22-24,27,29,32H,6-8,10,13,16,19-21H2,1-4H3,(H,37,39)/b9-5+/t23-,24+,27-,29+,32-,35-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-propan-2-yloxyspiro[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'R,7'S,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-propan-2-yloxyspiro[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 609.28 g/mol, XLogP of 8.00, 2 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,8'E,11'S,12'R)-7-chloro-11',12'-dimethyl-7'-propan-2-yloxyspiro[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 126732541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).