[(1S,2R,3S,8S,10R,11S,12S,14S,16R,17R,18R)-3-acetyloxy-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-18-(2-methylpropanoyloxy)-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-10-yl] 2-methylbut-2-enoate

C37H50O10 — CID 162951353

About [(1S,2R,3S,8S,10R,11S,12S,14S,16R,17R,18R)-3-acetyloxy-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-18-(2-methylpropanoyloxy)-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-10-yl] 2-methylbut-2-enoate

[(1S,2R,3S,8S,10R,11S,12S,14S,16R,17R,18R)-3-acetyloxy-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-18-(2-methylpropanoyloxy)-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-10-yl] 2-methylbut-2-enoate (PubChem CID 162951353) has the molecular formula C37H50O10 and a molecular weight of 654.80 g/mol. Its IUPAC name is [(1S,2R,3S,8S,10R,11S,12S,14S,16R,17R,18R)-3-acetyloxy-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-18-(2-methylpropanoyloxy)-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-10-yl] 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [(1S,2R,3S,8S,10R,11S,12S,14S,16R,17R,18R)-3-acetyloxy-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-18-(2-methylpropanoyloxy)-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-10-yl] 2-methylbut-2-enoate
• PubChem CID: 162951353
• Molecular Formula: C37H50O10
• Molecular Weight: 654.80 g/mol
• Exact Mass: 654.34
• IUPAC Name: [(1S,2R,3S,8S,10R,11S,12S,14S,16R,17R,18R)-3-acetyloxy-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-18-(2-methylpropanoyloxy)-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-10-yl] 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)O[C@@H]1C[C@@H]2C(C)(C)OC(=O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]2C[C@@H](OC(=O)C(C)C)[C@@]3(C)[C@@H](c4ccoc4)C[C@@H]4O[C@@]43[C@]12C
• InChI: InChI=1S/C37H50O10/c1-11-20(4)32(41)45-28-15-24-33(6,7)47-30(39)17-26(43-21(5)38)34(24,8)25-16-27(44-31(40)19(2)3)35(9)23(22-12-13-42-18-22)14-29-37(35,46-29)36(25,28)10/h11-13,18-19,23-29H,14-17H2,1-10H3/t23-,24-,25+,26+,27-,28-,29+,34+,35-,36+,37+/m1/s1
• InChIKey: UABRYEZSGXDDDK-GPSNSJBNSA-N
• XLogP: 6.07
• TPSA: 130.87 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.80
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,8S,10R,11S,12S,14S,16R,17R,18R)-3-acetyloxy-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-18-(2-methylpropanoyloxy)-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-10-yl] 2-methylbut-2-enoate?

The IUPAC name of [(1S,2R,3S,8S,10R,11S,12S,14S,16R,17R,18R)-3-acetyloxy-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-18-(2-methylpropanoyloxy)-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-10-yl] 2-methylbut-2-enoate (CID 162951353) is [(1S,2R,3S,8S,10R,11S,12S,14S,16R,17R,18R)-3-acetyloxy-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-18-(2-methylpropanoyloxy)-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-10-yl] 2-methylbut-2-enoate.

What is the SMILES notation for [(1S,2R,3S,8S,10R,11S,12S,14S,16R,17R,18R)-3-acetyloxy-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-18-(2-methylpropanoyloxy)-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-10-yl] 2-methylbut-2-enoate?

The canonical SMILES for [(1S,2R,3S,8S,10R,11S,12S,14S,16R,17R,18R)-3-acetyloxy-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-18-(2-methylpropanoyloxy)-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-10-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)O[C@@H]1C[C@@H]2C(C)(C)OC(=O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]2C[C@@H](OC(=O)C(C)C)[C@@]3(C)[C@@H](c4ccoc4)C[C@@H]4O[C@@]43[C@]12C.

What is the InChIKey of [(1S,2R,3S,8S,10R,11S,12S,14S,16R,17R,18R)-3-acetyloxy-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-18-(2-methylpropanoyloxy)-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-10-yl] 2-methylbut-2-enoate?

The InChIKey is UABRYEZSGXDDDK-GPSNSJBNSA-N. The full InChI is InChI=1S/C37H50O10/c1-11-20(4)32(41)45-28-15-24-33(6,7)47-30(39)17-26(43-21(5)38)34(24,8)25-16-27(44-31(40)19(2)3)35(9)23(22-12-13-42-18-22)14-29-37(35,46-29)36(25,28)10/h11-13,18-19,23-29H,14-17H2,1-10H3/t23-,24-,25+,26+,27-,28-,29+,34+,35-,36+,37+/m1/s1.

What are the key properties of [(1S,2R,3S,8S,10R,11S,12S,14S,16R,17R,18R)-3-acetyloxy-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-18-(2-methylpropanoyloxy)-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-10-yl] 2-methylbut-2-enoate?

[(1S,2R,3S,8S,10R,11S,12S,14S,16R,17R,18R)-3-acetyloxy-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-18-(2-methylpropanoyloxy)-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-10-yl] 2-methylbut-2-enoate has a molecular weight of 654.80 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3S,8S,10R,11S,12S,14S,16R,17R,18R)-3-acetyloxy-16-(furan-3-yl)-2,7,7,11,17-pentamethyl-18-(2-methylpropanoyloxy)-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadecan-10-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 162951353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).