(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-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-8,16(25),17,19(24)-tetraene]-15'-one — IUPAC name, SMILES, InChIKey & properties

Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-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-8,16(25),17,19(24)-tetraene]-15'-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-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-8,16(25),17,19(24)-tetraene]-15'-one

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-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-8,16(25),17,19(24)-tetraene]-15'-one (PubChem CID 157174147) has the molecular formula C44H63ClN4O5S and a molecular weight of 795.53 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-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-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-7'-methoxy-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-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-8,16(25),17,19(24)-tetraene]-15'-one
PubChem CID	157174147
Molecular Formula	C44H63ClN4O5S
Molecular Weight	795.53 g/mol
Exact Mass	794.42
IUPAC Name	(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-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-8,16(25),17,19(24)-tetraene]-15'-one
SMILES	C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](CN2CCN(C(C)(C)COC)CC2)(OC)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChI	InChI=1S/C44H63ClN4O5S/c1-31-10-8-19-44(53-6,28-47-20-22-49(23-21-47)42(3,4)29-52-5)38-15-12-35(38)26-48-27-43(18-9-11-33-24-36(45)14-16-37(33)43)30-54-40-17-13-34(25-39(40)48)41(50)46-55(7,51)32(31)2/h8,13-14,16-17,19,24-25,31-32,35,38H,7,9-12,15,18,20-23,26-30H2,1-6H3,(H,46,50,51)/b19-8+/t31-,32+,35-,38+,43-,44+,55?/m0/s1
InChIKey	QFILNEAFDZAORS-YGYBCAKXSA-N
XLogP	6.61
TPSA	83.58 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	6
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.53
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Analyze (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-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-8,16(25),17,19(24)-tetraene]-15'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-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-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-7'-methoxy-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-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-8,16(25),17,19(24)-tetraene]-15'-one (CID 157174147) is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-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-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-7'-methoxy-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-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-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-7'-methoxy-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-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-8,16(25),17,19(24)-tetraene]-15'-one is C=S1(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]2[C@@](CN2CCN(C(C)(C)COC)CC2)(OC)/C=C/C[C@H](C)[C@H]1C)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-7'-methoxy-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-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-8,16(25),17,19(24)-tetraene]-15'-one?

The InChIKey is QFILNEAFDZAORS-YGYBCAKXSA-N. The full InChI is InChI=1S/C44H63ClN4O5S/c1-31-10-8-19-44(53-6,28-47-20-22-49(23-21-47)42(3,4)29-52-5)38-15-12-35(38)26-48-27-43(18-9-11-33-24-36(45)14-16-37(33)43)30-54-40-17-13-34(25-39(40)48)41(50)46-55(7,51)32(31)2/h8,13-14,16-17,19,24-25,31-32,35,38H,7,9-12,15,18,20-23,26-30H2,1-6H3,(H,46,50,51)/b19-8+/t31-,32+,35-,38+,43-,44+,55?/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-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-8,16(25),17,19(24)-tetraene]-15'-one?

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-7'-[[4-(1-methoxy-2-methylpropan-2-yl)piperazin-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-8,16(25),17,19(24)-tetraene]-15'-one is sourced from PubChem (CID 157174147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).