(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-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'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-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'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-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'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-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 158388070) has the molecular formula C44H63ClN4O6S and a molecular weight of 811.53 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-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'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-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	158388070
Molecular Formula	C44H63ClN4O6S
Molecular Weight	811.53 g/mol
Exact Mass	810.42
IUPAC Name	(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-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(COC)COC)CC2)(OC)/C=C/C[C@H](C)[C@H]1C)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
InChI	InChI=1S/C44H63ClN4O6S/c1-31-9-7-18-44(54-5,29-47-19-21-48(22-20-47)37(26-52-3)27-53-4)39-14-11-35(39)25-49-28-43(17-8-10-33-23-36(45)13-15-38(33)43)30-55-41-16-12-34(24-40(41)49)42(50)46-56(6,51)32(31)2/h7,12-13,15-16,18,23-24,31-32,35,37,39H,6,8-11,14,17,19-22,25-30H2,1-5H3,(H,46,50,51)/b18-7+/t31-,32+,35-,39+,43-,44+,56?/m0/s1
InChIKey	RQGZYFSIADEDCH-BMBFCBDJSA-N
XLogP	5.85
TPSA	92.81 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	8
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.53
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-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'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-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'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-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 158388070) is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-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'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-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'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-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(COC)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'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-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 RQGZYFSIADEDCH-BMBFCBDJSA-N. The full InChI is InChI=1S/C44H63ClN4O6S/c1-31-9-7-18-44(54-5,29-47-19-21-48(22-20-47)37(26-52-3)27-53-4)39-14-11-35(39)25-49-28-43(17-8-10-33-23-36(45)13-15-38(33)43)30-55-41-16-12-34(24-40(41)49)42(50)46-56(6,51)32(31)2/h7,12-13,15-16,18,23-24,31-32,35,37,39H,6,8-11,14,17,19-22,25-30H2,1-5H3,(H,46,50,51)/b18-7+/t31-,32+,35-,39+,43-,44+,56?/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-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'-[[4-(1,3-dimethoxypropan-2-yl)piperazin-1-yl]methyl]-7'-methoxy-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 158388070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).