[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-methoxy-4-[[2-methoxy-4-[(E)-3-oxo-3-[[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]prop-1-enyl]phenoxy]methoxy]phenyl]prop-2-enoate

C81H116O8 — CID 101179718

About [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-methoxy-4-[[2-methoxy-4-[(E)-3-oxo-3-[[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]prop-1-enyl]phenoxy]methoxy]phenyl]prop-2-enoate

[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-methoxy-4-[[2-methoxy-4-[(E)-3-oxo-3-[[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]prop-1-enyl]phenoxy]methoxy]phenyl]prop-2-enoate (PubChem CID 101179718) has the molecular formula C81H116O8 and a molecular weight of 1217.81 g/mol. Its IUPAC name is [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-methoxy-4-[[2-methoxy-4-[(E)-3-oxo-3-[[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]prop-1-enyl]phenoxy]methoxy]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-methoxy-4-[[2-methoxy-4-[(E)-3-oxo-3-[[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]prop-1-enyl]phenoxy]methoxy]phenyl]prop-2-enoate
• PubChem CID: 101179718
• Molecular Formula: C81H116O8
• Molecular Weight: 1217.81 g/mol
• Exact Mass: 1216.87
• IUPAC Name: [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-methoxy-4-[[2-methoxy-4-[(E)-3-oxo-3-[[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]prop-1-enyl]phenoxy]methoxy]phenyl]prop-2-enoate
• SMILES: COc1cc(/C=C/C(=O)O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)ccc1OCOc1ccc(/C=C/C(=O)O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)cc1OC
• InChI: InChI=1S/C81H116O8/c1-52(2)19-17-21-54(5)58-35-39-76(13)66-31-29-64-72(7,8)68(37-41-78(64)49-80(66,78)45-43-74(58,76)11)88-70(82)33-25-56-23-27-60(62(47-56)84-15)86-51-87-61-28-24-57(48-63(61)85-16)26-34-71(83)89-69-38-42-79-50-81(79)46-44-75(12)59(55(6)22-18-20-53(3)4)36-40-77(75,14)67(81)32-30-65(79)73(69,9)10/h19-20,23-28,33-34,47-48,54-55,58-59,64-69H,17-18,21-22,29-32,35-46,49-51H2,1-16H3/b33-25+,34-26+/t54-,55-,58-,59-,64+,65+,66+,67+,68+,69+,74-,75-,76+,77+,78-,79-,80+,81+/m1/s1
• InChIKey: IJHVECOEYVLHNI-SLWNZLDCSA-N
• XLogP: 20.61
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1217.81
LogP ≤ 5	20.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-methoxy-4-[[2-methoxy-4-[(E)-3-oxo-3-[[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]prop-1-enyl]phenoxy]methoxy]phenyl]prop-2-enoate?

The IUPAC name of [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-methoxy-4-[[2-methoxy-4-[(E)-3-oxo-3-[[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]prop-1-enyl]phenoxy]methoxy]phenyl]prop-2-enoate (CID 101179718) is [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-methoxy-4-[[2-methoxy-4-[(E)-3-oxo-3-[[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]prop-1-enyl]phenoxy]methoxy]phenyl]prop-2-enoate.

What is the SMILES notation for [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-methoxy-4-[[2-methoxy-4-[(E)-3-oxo-3-[[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]prop-1-enyl]phenoxy]methoxy]phenyl]prop-2-enoate?

The canonical SMILES for [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-methoxy-4-[[2-methoxy-4-[(E)-3-oxo-3-[[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]prop-1-enyl]phenoxy]methoxy]phenyl]prop-2-enoate is COc1cc(/C=C/C(=O)O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)ccc1OCOc1ccc(/C=C/C(=O)O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@H](C)CCC=C(C)C)CC[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)cc1OC.

What is the InChIKey of [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-methoxy-4-[[2-methoxy-4-[(E)-3-oxo-3-[[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]prop-1-enyl]phenoxy]methoxy]phenyl]prop-2-enoate?

The InChIKey is IJHVECOEYVLHNI-SLWNZLDCSA-N. The full InChI is InChI=1S/C81H116O8/c1-52(2)19-17-21-54(5)58-35-39-76(13)66-31-29-64-72(7,8)68(37-41-78(64)49-80(66,78)45-43-74(58,76)11)88-70(82)33-25-56-23-27-60(62(47-56)84-15)86-51-87-61-28-24-57(48-63(61)85-16)26-34-71(83)89-69-38-42-79-50-81(79)46-44-75(12)59(55(6)22-18-20-53(3)4)36-40-77(75,14)67(81)32-30-65(79)73(69,9)10/h19-20,23-28,33-34,47-48,54-55,58-59,64-69H,17-18,21-22,29-32,35-46,49-51H2,1-16H3/b33-25+,34-26+/t54-,55-,58-,59-,64+,65+,66+,67+,68+,69+,74-,75-,76+,77+,78-,79-,80+,81+/m1/s1.

What are the key properties of [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-methoxy-4-[[2-methoxy-4-[(E)-3-oxo-3-[[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]prop-1-enyl]phenoxy]methoxy]phenyl]prop-2-enoate?

[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-methoxy-4-[[2-methoxy-4-[(E)-3-oxo-3-[[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]prop-1-enyl]phenoxy]methoxy]phenyl]prop-2-enoate has a molecular weight of 1217.81 g/mol, XLogP of 20.61, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-methoxy-4-[[2-methoxy-4-[(E)-3-oxo-3-[[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]prop-1-enyl]phenoxy]methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 101179718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).