[(1S,6S,7S,8S,9S,10S,12S,14S,15S,16R,17S,18S,19R,20S)-18-acetyloxy-6-(furan-3-yl)-3-(1-hydroxy-2-methylpropylidene)-9,19,20-trimethoxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate

C42H56O16 — CID 163055270

About [(1S,6S,7S,8S,9S,10S,12S,14S,15S,16R,17S,18S,19R,20S)-18-acetyloxy-6-(furan-3-yl)-3-(1-hydroxy-2-methylpropylidene)-9,19,20-trimethoxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate

[(1S,6S,7S,8S,9S,10S,12S,14S,15S,16R,17S,18S,19R,20S)-18-acetyloxy-6-(furan-3-yl)-3-(1-hydroxy-2-methylpropylidene)-9,19,20-trimethoxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate (PubChem CID 163055270) has the molecular formula C42H56O16 and a molecular weight of 816.89 g/mol. Its IUPAC name is [(1S,6S,7S,8S,9S,10S,12S,14S,15S,16R,17S,18S,19R,20S)-18-acetyloxy-6-(furan-3-yl)-3-(1-hydroxy-2-methylpropylidene)-9,19,20-trimethoxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(1S,6S,7S,8S,9S,10S,12S,14S,15S,16R,17S,18S,19R,20S)-18-acetyloxy-6-(furan-3-yl)-3-(1-hydroxy-2-methylpropylidene)-9,19,20-trimethoxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate
• PubChem CID: 163055270
• Molecular Formula: C42H56O16
• Molecular Weight: 816.89 g/mol
• Exact Mass: 816.36
• IUPAC Name: [(1S,6S,7S,8S,9S,10S,12S,14S,15S,16R,17S,18S,19R,20S)-18-acetyloxy-6-(furan-3-yl)-3-(1-hydroxy-2-methylpropylidene)-9,19,20-trimethoxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate
• SMILES: COC(=O)C[C@@H]1C2(C)C[C@@]34O[C@]5(C)O[C@]6([C@@H](OC)[C@@H](OC(=O)C(C)C)[C@@]7(C)C(C(=C(O)C(C)C)C(=O)O[C@H]7c7ccoc7)[C@]6(O5)[C@H](OC)[C@]3(OC)[C@H]2OC(C)=O)[C@@]14C
• InChI: InChI=1S/C42H56O16/c1-19(2)26(45)25-27-36(7,28(54-32(25)47)22-14-15-52-17-22)29(55-31(46)20(3)4)30(49-11)42-37(8)23(16-24(44)48-10)35(6)18-39(37)41(51-13,33(35)53-21(5)43)34(50-12)40(27,42)57-38(9,56-39)58-42/h14-15,17,19-20,23,27-30,33-34,45H,16,18H2,1-13H3/t23-,27?,28+,29-,30+,33+,34+,35?,36+,37+,38+,39+,40+,41-,42-/m1/s1
• InChIKey: DJVRMZGFFCPRHO-DFVRAFOTSA-N
• XLogP: 4.49
• TPSA: 193.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.89
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7S,8S,9S,10S,12S,14S,15S,16R,17S,18S,19R,20S)-18-acetyloxy-6-(furan-3-yl)-3-(1-hydroxy-2-methylpropylidene)-9,19,20-trimethoxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate?

The IUPAC name of [(1S,6S,7S,8S,9S,10S,12S,14S,15S,16R,17S,18S,19R,20S)-18-acetyloxy-6-(furan-3-yl)-3-(1-hydroxy-2-methylpropylidene)-9,19,20-trimethoxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate (CID 163055270) is [(1S,6S,7S,8S,9S,10S,12S,14S,15S,16R,17S,18S,19R,20S)-18-acetyloxy-6-(furan-3-yl)-3-(1-hydroxy-2-methylpropylidene)-9,19,20-trimethoxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate.

What is the SMILES notation for [(1S,6S,7S,8S,9S,10S,12S,14S,15S,16R,17S,18S,19R,20S)-18-acetyloxy-6-(furan-3-yl)-3-(1-hydroxy-2-methylpropylidene)-9,19,20-trimethoxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate?

The canonical SMILES for [(1S,6S,7S,8S,9S,10S,12S,14S,15S,16R,17S,18S,19R,20S)-18-acetyloxy-6-(furan-3-yl)-3-(1-hydroxy-2-methylpropylidene)-9,19,20-trimethoxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate is COC(=O)C[C@@H]1C2(C)C[C@@]34O[C@]5(C)O[C@]6([C@@H](OC)[C@@H](OC(=O)C(C)C)[C@@]7(C)C(C(=C(O)C(C)C)C(=O)O[C@H]7c7ccoc7)[C@]6(O5)[C@H](OC)[C@]3(OC)[C@H]2OC(C)=O)[C@@]14C.

What is the InChIKey of [(1S,6S,7S,8S,9S,10S,12S,14S,15S,16R,17S,18S,19R,20S)-18-acetyloxy-6-(furan-3-yl)-3-(1-hydroxy-2-methylpropylidene)-9,19,20-trimethoxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate?

The InChIKey is DJVRMZGFFCPRHO-DFVRAFOTSA-N. The full InChI is InChI=1S/C42H56O16/c1-19(2)26(45)25-27-36(7,28(54-32(25)47)22-14-15-52-17-22)29(55-31(46)20(3)4)30(49-11)42-37(8)23(16-24(44)48-10)35(6)18-39(37)41(51-13,33(35)53-21(5)43)34(50-12)40(27,42)57-38(9,56-39)58-42/h14-15,17,19-20,23,27-30,33-34,45H,16,18H2,1-13H3/t23-,27?,28+,29-,30+,33+,34+,35?,36+,37+,38+,39+,40+,41-,42-/m1/s1.

What are the key properties of [(1S,6S,7S,8S,9S,10S,12S,14S,15S,16R,17S,18S,19R,20S)-18-acetyloxy-6-(furan-3-yl)-3-(1-hydroxy-2-methylpropylidene)-9,19,20-trimethoxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate?

[(1S,6S,7S,8S,9S,10S,12S,14S,15S,16R,17S,18S,19R,20S)-18-acetyloxy-6-(furan-3-yl)-3-(1-hydroxy-2-methylpropylidene)-9,19,20-trimethoxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate has a molecular weight of 816.89 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,6S,7S,8S,9S,10S,12S,14S,15S,16R,17S,18S,19R,20S)-18-acetyloxy-6-(furan-3-yl)-3-(1-hydroxy-2-methylpropylidene)-9,19,20-trimethoxy-16-(2-methoxy-2-oxoethyl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docosan-8-yl] 2-methylpropanoate is sourced from PubChem (CID 163055270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).