5-[3-[(6aR,9S,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(8-chloro-2-methyloctan-2-yl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]propanoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C48H68ClNO5Si — CID 157182538

About 5-[3-[(6aR,9S,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(8-chloro-2-methyloctan-2-yl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]propanoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

5-[3-[(6aR,9S,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(8-chloro-2-methyloctan-2-yl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]propanoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 157182538) has the molecular formula C48H68ClNO5Si and a molecular weight of 802.61 g/mol. Its IUPAC name is 5-[3-[(6aR,9S,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(8-chloro-2-methyloctan-2-yl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]propanoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

• Compound Name: 5-[3-[(6aR,9S,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(8-chloro-2-methyloctan-2-yl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]propanoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
• PubChem CID: 157182538
• Molecular Formula: C48H68ClNO5Si
• Molecular Weight: 802.61 g/mol
• Exact Mass: 801.46
• IUPAC Name: 5-[3-[(6aR,9S,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(8-chloro-2-methyloctan-2-yl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]propanoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
• SMILES: CC(C)(CCCCCCCl)c1cc2c(c(O[Si](C)(C)C(C)(C)C)c1)[C@@H]1C[C@H](CCC(=O)c3cc4cc5c6c(c4oc3=O)CCCN6CCC5)CC[C@H]1C(C)(C)O2
• InChI: InChI=1S/C48H68ClNO5Si/c1-46(2,3)56(8,9)55-41-30-34(47(4,5)22-12-10-11-13-23-49)29-40-42(41)36-26-31(18-20-38(36)48(6,7)54-40)19-21-39(51)37-28-33-27-32-16-14-24-50-25-15-17-35(43(32)50)44(33)53-45(37)52/h27-31,36,38H,10-26H2,1-9H3/t31-,36+,38+/m0/s1
• InChIKey: JHIRDPUGFDXCPZ-XXSKFNENSA-N
• XLogP: 12.68
• TPSA: 68.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.61
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(6aR,9S,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(8-chloro-2-methyloctan-2-yl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]propanoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?

The IUPAC name of 5-[3-[(6aR,9S,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(8-chloro-2-methyloctan-2-yl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]propanoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 157182538) is 5-[3-[(6aR,9S,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(8-chloro-2-methyloctan-2-yl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]propanoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

What is the SMILES notation for 5-[3-[(6aR,9S,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(8-chloro-2-methyloctan-2-yl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]propanoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?

The canonical SMILES for 5-[3-[(6aR,9S,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(8-chloro-2-methyloctan-2-yl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]propanoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is CC(C)(CCCCCCCl)c1cc2c(c(O[Si](C)(C)C(C)(C)C)c1)[C@@H]1C[C@H](CCC(=O)c3cc4cc5c6c(c4oc3=O)CCCN6CCC5)CC[C@H]1C(C)(C)O2.

What is the InChIKey of 5-[3-[(6aR,9S,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(8-chloro-2-methyloctan-2-yl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]propanoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?

The InChIKey is JHIRDPUGFDXCPZ-XXSKFNENSA-N. The full InChI is InChI=1S/C48H68ClNO5Si/c1-46(2,3)56(8,9)55-41-30-34(47(4,5)22-12-10-11-13-23-49)29-40-42(41)36-26-31(18-20-38(36)48(6,7)54-40)19-21-39(51)37-28-33-27-32-16-14-24-50-25-15-17-35(43(32)50)44(33)53-45(37)52/h27-31,36,38H,10-26H2,1-9H3/t31-,36+,38+/m0/s1.

What are the key properties of 5-[3-[(6aR,9S,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(8-chloro-2-methyloctan-2-yl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]propanoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?

5-[3-[(6aR,9S,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(8-chloro-2-methyloctan-2-yl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]propanoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one has a molecular weight of 802.61 g/mol, XLogP of 12.68, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(6aR,9S,10aR)-1-[tert-butyl(dimethyl)silyl]oxy-3-(8-chloro-2-methyloctan-2-yl)-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]propanoyl]-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is sourced from PubChem (CID 157182538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).