(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde;fluoromethane;N-(2-methoxyethyl)-N-propylazetidin-3-amine

C44H64ClFN4O7S — CID 158378946

About (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde;fluoromethane;N-(2-methoxyethyl)-N-propylazetidin-3-amine

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde;fluoromethane;N-(2-methoxyethyl)-N-propylazetidin-3-amine (PubChem CID 158378946) has the molecular formula C44H64ClFN4O7S and a molecular weight of 847.53 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde;fluoromethane;N-(2-methoxyethyl)-N-propylazetidin-3-amine.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde;fluoromethane;N-(2-methoxyethyl)-N-propylazetidin-3-amine
• PubChem CID: 158378946
• Molecular Formula: C44H64ClFN4O7S
• Molecular Weight: 847.53 g/mol
• Exact Mass: 846.42
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde;fluoromethane;N-(2-methoxyethyl)-N-propylazetidin-3-amine
• SMILES: CCCN(CCOC)C1CNC1.CF.CO[C@@]1(C=O)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C34H41ClN2O6S.C9H20N2O.CH3F/c1-22-6-4-15-34(20-38,42-3)29-11-8-26(29)18-37-19-33(14-5-7-24-16-27(35)10-12-28(24)33)21-43-31-13-9-25(17-30(31)37)32(39)36-44(40,41)23(22)2;1-3-4-11(5-6-12-2)9-7-10-8-9;1-2/h4,9-10,12-13,15-17,20,22-23,26,29H,5-8,11,14,18-19,21H2,1-3H3,(H,36,39);9-10H,3-8H2,1-2H3;1H3/b15-4+;;/t22-,23+,26-,29+,33-,34+;;/m0../s1
• InChIKey: GVNXDCQCTRHJEF-SLPJICLLSA-N
• XLogP: 6.37
• TPSA: 126.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.53
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

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-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde;fluoromethane;N-(2-methoxyethyl)-N-propylazetidin-3-amine?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde;fluoromethane;N-(2-methoxyethyl)-N-propylazetidin-3-amine (CID 158378946) is (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde;fluoromethane;N-(2-methoxyethyl)-N-propylazetidin-3-amine.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde;fluoromethane;N-(2-methoxyethyl)-N-propylazetidin-3-amine?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde;fluoromethane;N-(2-methoxyethyl)-N-propylazetidin-3-amine is CCCN(CCOC)C1CNC1.CF.CO[C@@]1(C=O)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)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-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde;fluoromethane;N-(2-methoxyethyl)-N-propylazetidin-3-amine?

The InChIKey is GVNXDCQCTRHJEF-SLPJICLLSA-N. The full InChI is InChI=1S/C34H41ClN2O6S.C9H20N2O.CH3F/c1-22-6-4-15-34(20-38,42-3)29-11-8-26(29)18-37-19-33(14-5-7-24-16-27(35)10-12-28(24)33)21-43-31-13-9-25(17-30(31)37)32(39)36-44(40,41)23(22)2;1-3-4-11(5-6-12-2)9-7-10-8-9;1-2/h4,9-10,12-13,15-17,20,22-23,26,29H,5-8,11,14,18-19,21H2,1-3H3,(H,36,39);9-10H,3-8H2,1-2H3;1H3/b15-4+;;/t22-,23+,26-,29+,33-,34+;;/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-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde;fluoromethane;N-(2-methoxyethyl)-N-propylazetidin-3-amine?

(3'R,4S,6'R,7'S,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde;fluoromethane;N-(2-methoxyethyl)-N-propylazetidin-3-amine has a molecular weight of 847.53 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

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-11',12'-dimethyl-13',13',15'-trioxospiro[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]-7'-carbaldehyde;fluoromethane;N-(2-methoxyethyl)-N-propylazetidin-3-amine is sourced from PubChem (CID 158378946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).