(3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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

C43H61ClN4O7S — CID 157120760

About (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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 157120760) has the molecular formula C43H61ClN4O7S and a molecular weight of 813.50 g/mol. Its IUPAC name is (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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: 157120760
• Molecular Formula: C43H61ClN4O7S
• Molecular Weight: 813.50 g/mol
• Exact Mass: 812.39
• IUPAC Name: (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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)(CN2CCN(CCOCCOC)C(=O)C2)CCC[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C43H61ClN4O7S/c1-30-7-5-16-43(51,28-46-17-18-47(40(49)26-46)19-20-54-22-21-53-3)37-12-9-34(37)25-48-27-42(15-6-8-32-23-35(44)11-13-36(32)42)29-55-39-14-10-33(24-38(39)48)41(50)45-56(4,52)31(30)2/h10-11,13-14,23-24,30-31,34,37,51H,4-9,12,15-22,25-29H2,1-3H3,(H,45,50,52)/t30-,31+,34-,37+,42-,43-,56?/m0/s1
• InChIKey: AWGNBMNFZQPAHO-ZDRJITSFSA-N
• XLogP: 4.95
• TPSA: 120.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	813.50
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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 157120760) is (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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)(CN2CCN(CCOCCOC)C(=O)C2)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'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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 AWGNBMNFZQPAHO-ZDRJITSFSA-N. The full InChI is InChI=1S/C43H61ClN4O7S/c1-30-7-5-16-43(51,28-46-17-18-47(40(49)26-46)19-20-54-22-21-53-3)37-12-9-34(37)25-48-27-42(15-6-8-32-23-35(44)11-13-36(32)42)29-55-39-14-10-33(24-38(39)48)41(50)45-56(4,52)31(30)2/h10-11,13-14,23-24,30-31,34,37,51H,4-9,12,15-22,25-29H2,1-3H3,(H,45,50,52)/t30-,31+,34-,37+,42-,43-,56?/m0/s1.

What are the key properties of (3'R,4S,6'R,7'R,11'S,12'R)-7-chloro-7'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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 813.50 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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'-hydroxy-7'-[[4-[2-(2-methoxyethoxy)ethyl]-3-oxopiperazin-1-yl]methyl]-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 157120760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).