(3'R,4S,6'R,7'S,8'Z,10'R,12'S)-7-chloro-10'-(hydroxymethyl)-7'-methoxy-12'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one

C33H41ClN2O6S — CID 162455604

About (3'R,4S,6'R,7'S,8'Z,10'R,12'S)-7-chloro-10'-(hydroxymethyl)-7'-methoxy-12'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-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'Z,10'R,12'S)-7-chloro-10'-(hydroxymethyl)-7'-methoxy-12'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 162455604) has the molecular formula C33H41ClN2O6S and a molecular weight of 629.22 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'Z,10'R,12'S)-7-chloro-10'-(hydroxymethyl)-7'-methoxy-12'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-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'Z,10'R,12'S)-7-chloro-10'-(hydroxymethyl)-7'-methoxy-12'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• PubChem CID: 162455604
• Molecular Formula: C33H41ClN2O6S
• Molecular Weight: 629.22 g/mol
• Exact Mass: 628.24
• IUPAC Name: (3'R,4S,6'R,7'S,8'Z,10'R,12'S)-7-chloro-10'-(hydroxymethyl)-7'-methoxy-12'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one
• SMILES: CO[C@H]1/C=C\[C@H](CO)C[C@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C33H41ClN2O6S/c1-21-14-22(18-37)5-11-30(41-2)27-9-6-25(27)17-36-19-33(13-3-4-23-15-26(34)8-10-28(23)33)20-42-31-12-7-24(16-29(31)36)32(38)35-43(21,39)40/h5,7-8,10-12,15-16,21-22,25,27,30,37H,3-4,6,9,13-14,17-20H2,1-2H3,(H,35,38)/b11-5-/t21-,22-,25-,27+,30-,33-/m0/s1
• InChIKey: HZLWLPSUPTXHEK-VWGXOREPSA-N
• XLogP: 4.87
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.22
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,8'Z,10'R,12'S)-7-chloro-10'-(hydroxymethyl)-7'-methoxy-12'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-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'Z,10'R,12'S)-7-chloro-10'-(hydroxymethyl)-7'-methoxy-12'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one (CID 162455604) is (3'R,4S,6'R,7'S,8'Z,10'R,12'S)-7-chloro-10'-(hydroxymethyl)-7'-methoxy-12'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-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'Z,10'R,12'S)-7-chloro-10'-(hydroxymethyl)-7'-methoxy-12'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-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'Z,10'R,12'S)-7-chloro-10'-(hydroxymethyl)-7'-methoxy-12'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one is CO[C@H]1/C=C\[C@H](CO)C[C@H](C)S(=O)(=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,8'Z,10'R,12'S)-7-chloro-10'-(hydroxymethyl)-7'-methoxy-12'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is HZLWLPSUPTXHEK-VWGXOREPSA-N. The full InChI is InChI=1S/C33H41ClN2O6S/c1-21-14-22(18-37)5-11-30(41-2)27-9-6-25(27)17-36-19-33(13-3-4-23-15-26(34)8-10-28(23)33)20-42-31-12-7-24(16-29(31)36)32(38)35-43(21,39)40/h5,7-8,10-12,15-16,21-22,25,27,30,37H,3-4,6,9,13-14,17-20H2,1-2H3,(H,35,38)/b11-5-/t21-,22-,25-,27+,30-,33-/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'Z,10'R,12'S)-7-chloro-10'-(hydroxymethyl)-7'-methoxy-12'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-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'Z,10'R,12'S)-7-chloro-10'-(hydroxymethyl)-7'-methoxy-12'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-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 629.22 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'Z,10'R,12'S)-7-chloro-10'-(hydroxymethyl)-7'-methoxy-12'-methyl-13',13'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-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 162455604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).