(3'R,4S,6'R,7'S,9'S,12'R)-7-chloro-7'-hydroxy-9',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

C33H43ClN2O4S — CID 159646911

About (3'R,4S,6'R,7'S,9'S,12'R)-7-chloro-7'-hydroxy-9',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'S,9'S,12'R)-7-chloro-7'-hydroxy-9',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 159646911) has the molecular formula C33H43ClN2O4S and a molecular weight of 599.24 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,9'S,12'R)-7-chloro-7'-hydroxy-9',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'S,9'S,12'R)-7-chloro-7'-hydroxy-9',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: 159646911
• Molecular Formula: C33H43ClN2O4S
• Molecular Weight: 599.24 g/mol
• Exact Mass: 598.26
• IUPAC Name: (3'R,4S,6'R,7'S,9'S,12'R)-7-chloro-7'-hydroxy-9',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@@H](O)C[C@@H](C)CC[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C33H43ClN2O4S/c1-21-6-7-22(2)41(3,39)35-32(38)24-9-13-31-29(17-24)36(18-25-8-11-27(25)30(37)15-21)19-33(20-40-31)14-4-5-23-16-26(34)10-12-28(23)33/h9-10,12-13,16-17,21-22,25,27,30,37H,3-8,11,14-15,18-20H2,1-2H3,(H,35,38,39)/t21-,22+,25-,27+,30-,33-,41?/m0/s1
• InChIKey: HAFWPWXVCXUSTF-KHOALPPBSA-N
• XLogP: 5.77
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.24
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'S,9'S,12'R)-7-chloro-7'-hydroxy-9',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'S,9'S,12'R)-7-chloro-7'-hydroxy-9',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 159646911) is (3'R,4S,6'R,7'S,9'S,12'R)-7-chloro-7'-hydroxy-9',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'S,9'S,12'R)-7-chloro-7'-hydroxy-9',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'S,9'S,12'R)-7-chloro-7'-hydroxy-9',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@@H](O)C[C@@H](C)CC[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of (3'R,4S,6'R,7'S,9'S,12'R)-7-chloro-7'-hydroxy-9',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 HAFWPWXVCXUSTF-KHOALPPBSA-N. The full InChI is InChI=1S/C33H43ClN2O4S/c1-21-6-7-22(2)41(3,39)35-32(38)24-9-13-31-29(17-24)36(18-25-8-11-27(25)30(37)15-21)19-33(20-40-31)14-4-5-23-16-26(34)10-12-28(23)33/h9-10,12-13,16-17,21-22,25,27,30,37H,3-8,11,14-15,18-20H2,1-2H3,(H,35,38,39)/t21-,22+,25-,27+,30-,33-,41?/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,9'S,12'R)-7-chloro-7'-hydroxy-9',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'S,9'S,12'R)-7-chloro-7'-hydroxy-9',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 599.24 g/mol, XLogP of 5.77, 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'R,7'S,9'S,12'R)-7-chloro-7'-hydroxy-9',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 159646911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).