[(6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate

C41H52ClNO6 — CID 157291118

IUPAC[(6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate
SMILESCC(C)(CCCCCCCl)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](COC(=O)c3cc4cc5c6c(c4oc3=O)CCCN6CCC5)C[C@@H]21
InChIInChI=1S/C41H52ClNO6/c1-40(2,15-7-5-6-8-16-42)28-22-33(44)35-30-19-25(13-14-32(30)41(3,4)49-34(35)23-28)24-47-38(45)31-21-27-20-26-11-9-17-43-18-10-12-29(36(26)43)37(27)48-39(31)46/h20-23,25,30,32,44H,5-19,24H2,1-4H3/t25-,30-,32-/m1/s1
InChIKeyJTBAPJDMKYFZAT-YOZPONIGSA-N
MW690.32 g/mol
LogP9.19
Rot. Bonds10

About [(6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate

[(6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate (PubChem CID 157291118) has the molecular formula C41H52ClNO6 and a molecular weight of 690.32 g/mol. Its IUPAC name is [(6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate.

Molecular Properties

Compound Name[(6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate
PubChem CID157291118
Molecular FormulaC41H52ClNO6
Molecular Weight690.32 g/mol
Exact Mass689.35
IUPAC Name[(6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate
SMILESCC(C)(CCCCCCCl)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](COC(=O)c3cc4cc5c6c(c4oc3=O)CCCN6CCC5)C[C@@H]21
InChIInChI=1S/C41H52ClNO6/c1-40(2,15-7-5-6-8-16-42)28-22-33(44)35-30-19-25(13-14-32(30)41(3,4)49-34(35)23-28)24-47-38(45)31-21-27-20-26-11-9-17-43-18-10-12-29(36(26)43)37(27)48-39(31)46/h20-23,25,30,32,44H,5-19,24H2,1-4H3/t25-,30-,32-/m1/s1
InChIKeyJTBAPJDMKYFZAT-YOZPONIGSA-N
XLogP9.19
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.32
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze [(6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate?
The IUPAC name of [(6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate (CID 157291118) is [(6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate.
What is the SMILES notation for [(6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate?
The canonical SMILES for [(6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate is CC(C)(CCCCCCCl)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](COC(=O)c3cc4cc5c6c(c4oc3=O)CCCN6CCC5)C[C@@H]21.
What is the InChIKey of [(6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate?
The InChIKey is JTBAPJDMKYFZAT-YOZPONIGSA-N. The full InChI is InChI=1S/C41H52ClNO6/c1-40(2,15-7-5-6-8-16-42)28-22-33(44)35-30-19-25(13-14-32(30)41(3,4)49-34(35)23-28)24-47-38(45)31-21-27-20-26-11-9-17-43-18-10-12-29(36(26)43)37(27)48-39(31)46/h20-23,25,30,32,44H,5-19,24H2,1-4H3/t25-,30-,32-/m1/s1.
What are the key properties of [(6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate?
[(6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate has a molecular weight of 690.32 g/mol, XLogP of 9.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR,9R,10aR)-3-(8-chloro-2-methyloctan-2-yl)-1-hydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]methyl 4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-5-carboxylate is sourced from PubChem (CID 157291118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).