(3'R,4S,6'R,7'S,8'E,11'S,17'R)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-17'-hydroxy-15'-oxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-1,14-diazapentacyclo[16.7.2.03,6.011,14.021,26]heptacosa-8,18(27),19,21(26)-tetraene]-17'-carboxylic acid

C40H53ClN2O6Si — CID 156622534

About (3'R,4S,6'R,7'S,8'E,11'S,17'R)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-17'-hydroxy-15'-oxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-1,14-diazapentacyclo[16.7.2.03,6.011,14.021,26]heptacosa-8,18(27),19,21(26)-tetraene]-17'-carboxylic acid

(3'R,4S,6'R,7'S,8'E,11'S,17'R)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-17'-hydroxy-15'-oxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-1,14-diazapentacyclo[16.7.2.03,6.011,14.021,26]heptacosa-8,18(27),19,21(26)-tetraene]-17'-carboxylic acid (PubChem CID 156622534) has the molecular formula C40H53ClN2O6Si and a molecular weight of 721.41 g/mol. Its IUPAC name is (3'R,4S,6'R,7'S,8'E,11'S,17'R)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-17'-hydroxy-15'-oxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-1,14-diazapentacyclo[16.7.2.03,6.011,14.021,26]heptacosa-8,18(27),19,21(26)-tetraene]-17'-carboxylic acid.

Molecular Properties

• Compound Name: (3'R,4S,6'R,7'S,8'E,11'S,17'R)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-17'-hydroxy-15'-oxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-1,14-diazapentacyclo[16.7.2.03,6.011,14.021,26]heptacosa-8,18(27),19,21(26)-tetraene]-17'-carboxylic acid
• PubChem CID: 156622534
• Molecular Formula: C40H53ClN2O6Si
• Molecular Weight: 721.41 g/mol
• Exact Mass: 720.34
• IUPAC Name: (3'R,4S,6'R,7'S,8'E,11'S,17'R)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-17'-hydroxy-15'-oxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-1,14-diazapentacyclo[16.7.2.03,6.011,14.021,26]heptacosa-8,18(27),19,21(26)-tetraene]-17'-carboxylic acid
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1/C=C/C[C@H]2CCN2C(=O)C[C@](O)(C(=O)O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C40H53ClN2O6Si/c1-38(2,3)50(4,5)49-34-10-6-9-30-17-19-43(30)36(44)22-40(47,37(45)46)28-12-16-35-33(21-28)42(23-27-11-14-31(27)34)24-39(25-48-35)18-7-8-26-20-29(41)13-15-32(26)39/h6,10,12-13,15-16,20-21,27,30-31,34,47H,7-9,11,14,17-19,22-25H2,1-5H3,(H,45,46)/b10-6+/t27-,30-,31+,34-,39-,40+/m0/s1
• InChIKey: PGTSJIOZGBNZBV-ZDDKWBRSSA-N
• XLogP: 7.45
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.41
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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,17'R)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-17'-hydroxy-15'-oxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-1,14-diazapentacyclo[16.7.2.03,6.011,14.021,26]heptacosa-8,18(27),19,21(26)-tetraene]-17'-carboxylic acid?

The IUPAC name of (3'R,4S,6'R,7'S,8'E,11'S,17'R)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-17'-hydroxy-15'-oxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-1,14-diazapentacyclo[16.7.2.03,6.011,14.021,26]heptacosa-8,18(27),19,21(26)-tetraene]-17'-carboxylic acid (CID 156622534) is (3'R,4S,6'R,7'S,8'E,11'S,17'R)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-17'-hydroxy-15'-oxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-1,14-diazapentacyclo[16.7.2.03,6.011,14.021,26]heptacosa-8,18(27),19,21(26)-tetraene]-17'-carboxylic acid.

What is the SMILES notation for (3'R,4S,6'R,7'S,8'E,11'S,17'R)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-17'-hydroxy-15'-oxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-1,14-diazapentacyclo[16.7.2.03,6.011,14.021,26]heptacosa-8,18(27),19,21(26)-tetraene]-17'-carboxylic acid?

The canonical SMILES for (3'R,4S,6'R,7'S,8'E,11'S,17'R)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-17'-hydroxy-15'-oxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-1,14-diazapentacyclo[16.7.2.03,6.011,14.021,26]heptacosa-8,18(27),19,21(26)-tetraene]-17'-carboxylic acid is CC(C)(C)[Si](C)(C)O[C@H]1/C=C/C[C@H]2CCN2C(=O)C[C@](O)(C(=O)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,17'R)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-17'-hydroxy-15'-oxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-1,14-diazapentacyclo[16.7.2.03,6.011,14.021,26]heptacosa-8,18(27),19,21(26)-tetraene]-17'-carboxylic acid?

The InChIKey is PGTSJIOZGBNZBV-ZDDKWBRSSA-N. The full InChI is InChI=1S/C40H53ClN2O6Si/c1-38(2,3)50(4,5)49-34-10-6-9-30-17-19-43(30)36(44)22-40(47,37(45)46)28-12-16-35-33(21-28)42(23-27-11-14-31(27)34)24-39(25-48-35)18-7-8-26-20-29(41)13-15-32(26)39/h6,10,12-13,15-16,20-21,27,30-31,34,47H,7-9,11,14,17-19,22-25H2,1-5H3,(H,45,46)/b10-6+/t27-,30-,31+,34-,39-,40+/m0/s1.

What are the key properties of (3'R,4S,6'R,7'S,8'E,11'S,17'R)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-17'-hydroxy-15'-oxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-1,14-diazapentacyclo[16.7.2.03,6.011,14.021,26]heptacosa-8,18(27),19,21(26)-tetraene]-17'-carboxylic acid?

(3'R,4S,6'R,7'S,8'E,11'S,17'R)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-17'-hydroxy-15'-oxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-1,14-diazapentacyclo[16.7.2.03,6.011,14.021,26]heptacosa-8,18(27),19,21(26)-tetraene]-17'-carboxylic acid has a molecular weight of 721.41 g/mol, XLogP of 7.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4S,6'R,7'S,8'E,11'S,17'R)-7'-[tert-butyl(dimethyl)silyl]oxy-7-chloro-17'-hydroxy-15'-oxospiro[2,3-dihydro-1H-naphthalene-4,24'-22-oxa-1,14-diazapentacyclo[16.7.2.03,6.011,14.021,26]heptacosa-8,18(27),19,21(26)-tetraene]-17'-carboxylic acid is sourced from PubChem (CID 156622534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).