[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate

C49H67NO12 — CID 71497492

About [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 71497492) has the molecular formula C49H67NO12 and a molecular weight of 862.07 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 71497492
• Molecular Formula: C49H67NO12
• Molecular Weight: 862.07 g/mol
• Exact Mass: 861.47
• IUPAC Name: [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate
• SMILES: COc1ccccc1/C=C/C(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]43)C2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C49H67NO12/c1-27-17-22-49(57-25-27)28(2)42-39(62-49)24-37-35-15-14-33-23-34(18-20-47(33,6)36(35)19-21-48(37,42)7)60-46-43(50-41(54)16-13-32-11-9-10-12-38(32)55-8)45(59-31(5)53)44(58-30(4)52)40(61-46)26-56-29(3)51/h9-14,16,27-28,34-37,39-40,42-46H,15,17-26H2,1-8H3,(H,50,54)/b16-13+/t27-,28+,34+,35-,36+,37+,39+,40-,42+,43-,44-,45-,46-,47+,48+,49-/m1/s1
• InChIKey: LKEMVYUNWDPQDO-MMMVRLNOSA-N
• XLogP: 7.10
• TPSA: 154.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.07
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate (CID 71497492) is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate is COc1ccccc1/C=C/C(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]43)C2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is LKEMVYUNWDPQDO-MMMVRLNOSA-N. The full InChI is InChI=1S/C49H67NO12/c1-27-17-22-49(57-25-27)28(2)42-39(62-49)24-37-35-15-14-33-23-34(18-20-47(33,6)36(35)19-21-48(37,42)7)60-46-43(50-41(54)16-13-32-11-9-10-12-38(32)55-8)45(59-31(5)53)44(58-30(4)52)40(61-46)26-56-29(3)51/h9-14,16,27-28,34-37,39-40,42-46H,15,17-26H2,1-8H3,(H,50,54)/b16-13+/t27-,28+,34+,35-,36+,37+,39+,40-,42+,43-,44-,45-,46-,47+,48+,49-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 862.07 g/mol, XLogP of 7.10, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 71497492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).