(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one

C41H56ClN3O6S — CID 158175027

About (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one

(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one (PubChem CID 158175027) has the molecular formula C41H56ClN3O6S and a molecular weight of 754.43 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
• PubChem CID: 158175027
• Molecular Formula: C41H56ClN3O6S
• Molecular Weight: 754.43 g/mol
• Exact Mass: 753.36
• IUPAC Name: (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one
• SMILES: C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(CN2CCC4(CC2)OCCO4)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C41H56ClN3O6S/c1-28-6-4-15-40(47,26-44-18-16-41(17-19-44)50-20-21-51-41)35-11-8-32(35)24-45-25-39(14-5-7-30-22-33(42)10-12-34(30)39)27-49-37-13-9-31(23-36(37)45)38(46)43-52(3,48)29(28)2/h9-10,12-13,22-23,28-29,32,35,47H,3-8,11,14-21,24-27H2,1-2H3,(H,43,46,48)/t28-,29+,32-,35+,39-,40-,52?/m0/s1
• InChIKey: VKOJPRHGRYZCJA-UZGZKDAZSA-N
• XLogP: 5.98
• TPSA: 100.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.43
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?

The IUPAC name of (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one (CID 158175027) is (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one.

What is the SMILES notation for (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?

The canonical SMILES for (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](O)(CN2CCC4(CC2)OCCO4)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?

The InChIKey is VKOJPRHGRYZCJA-UZGZKDAZSA-N. The full InChI is InChI=1S/C41H56ClN3O6S/c1-28-6-4-15-40(47,26-44-18-16-41(17-19-44)50-20-21-51-41)35-11-8-32(35)24-45-25-39(14-5-7-30-22-33(42)10-12-34(30)39)27-49-37-13-9-31(23-36(37)45)38(46)43-52(3,48)29(28)2/h9-10,12-13,22-23,28-29,32,35,47H,3-8,11,14-21,24-27H2,1-2H3,(H,43,46,48)/t28-,29+,32-,35+,39-,40-,52?/m0/s1.

What are the key properties of (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one?

(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one has a molecular weight of 754.43 g/mol, XLogP of 5.98, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-7'-hydroxy-11',12'-dimethyl-13'-methylidene-13'-oxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-16(25),17,19(24)-triene]-15'-one is sourced from PubChem (CID 158175027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).