[(1R,2S,3S,4S,5S,6S,11R,12R,14R,16S,19R,20R)-3,4-diacetyloxy-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacos-23-en-2-yl] propanoate

C35H38O14 — CID 51050593

About [(1R,2S,3S,4S,5S,6S,11R,12R,14R,16S,19R,20R)-3,4-diacetyloxy-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacos-23-en-2-yl] propanoate

[(1R,2S,3S,4S,5S,6S,11R,12R,14R,16S,19R,20R)-3,4-diacetyloxy-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacos-23-en-2-yl] propanoate (PubChem CID 51050593) has the molecular formula C35H38O14 and a molecular weight of 682.68 g/mol. Its IUPAC name is [(1R,2S,3S,4S,5S,6S,11R,12R,14R,16S,19R,20R)-3,4-diacetyloxy-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacos-23-en-2-yl] propanoate.

Molecular Properties

• Compound Name: [(1R,2S,3S,4S,5S,6S,11R,12R,14R,16S,19R,20R)-3,4-diacetyloxy-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacos-23-en-2-yl] propanoate
• PubChem CID: 51050593
• Molecular Formula: C35H38O14
• Molecular Weight: 682.68 g/mol
• Exact Mass: 682.23
• IUPAC Name: [(1R,2S,3S,4S,5S,6S,11R,12R,14R,16S,19R,20R)-3,4-diacetyloxy-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacos-23-en-2-yl] propanoate
• SMILES: CCC(=O)O[C@@H]1[C@@]2(OC(C)=O)[C@@H](OC(C)=O)C3(C)C[C@]24O[C@@]2(C)O[C@@]5(CC[C@]6(C)C(=CC(=O)O[C@H]6c6ccoc6)[C@@]15O2)[C@@]41COC(=O)C[C@@H]31
• InChI: InChI=1S/C35H38O14/c1-7-22(38)45-27-34-21-13-24(40)44-25(19-8-11-41-14-19)28(21,4)9-10-32(34)31-16-42-23(39)12-20(31)29(5)15-33(31,48-30(6,47-32)49-34)35(27,46-18(3)37)26(29)43-17(2)36/h8,11,13-14,20,25-27H,7,9-10,12,15-16H2,1-6H3/t20-,25-,26-,27-,28+,29?,30+,31-,32-,33+,34+,35-/m0/s1
• InChIKey: QZUIJRKASIZSMV-PUCBJRQESA-N
• XLogP: 3.11
• TPSA: 172.33 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.68
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4S,5S,6S,11R,12R,14R,16S,19R,20R)-3,4-diacetyloxy-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacos-23-en-2-yl] propanoate?

The IUPAC name of [(1R,2S,3S,4S,5S,6S,11R,12R,14R,16S,19R,20R)-3,4-diacetyloxy-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacos-23-en-2-yl] propanoate (CID 51050593) is [(1R,2S,3S,4S,5S,6S,11R,12R,14R,16S,19R,20R)-3,4-diacetyloxy-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacos-23-en-2-yl] propanoate.

What is the SMILES notation for [(1R,2S,3S,4S,5S,6S,11R,12R,14R,16S,19R,20R)-3,4-diacetyloxy-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacos-23-en-2-yl] propanoate?

The canonical SMILES for [(1R,2S,3S,4S,5S,6S,11R,12R,14R,16S,19R,20R)-3,4-diacetyloxy-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacos-23-en-2-yl] propanoate is CCC(=O)O[C@@H]1[C@@]2(OC(C)=O)[C@@H](OC(C)=O)C3(C)C[C@]24O[C@@]2(C)O[C@@]5(CC[C@]6(C)C(=CC(=O)O[C@H]6c6ccoc6)[C@@]15O2)[C@@]41COC(=O)C[C@@H]31.

What is the InChIKey of [(1R,2S,3S,4S,5S,6S,11R,12R,14R,16S,19R,20R)-3,4-diacetyloxy-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacos-23-en-2-yl] propanoate?

The InChIKey is QZUIJRKASIZSMV-PUCBJRQESA-N. The full InChI is InChI=1S/C35H38O14/c1-7-22(38)45-27-34-21-13-24(40)44-25(19-8-11-41-14-19)28(21,4)9-10-32(34)31-16-42-23(39)12-20(31)29(5)15-33(31,48-30(6,47-32)49-34)35(27,46-18(3)37)26(29)43-17(2)36/h8,11,13-14,20,25-27H,7,9-10,12,15-16H2,1-6H3/t20-,25-,26-,27-,28+,29?,30+,31-,32-,33+,34+,35-/m0/s1.

What are the key properties of [(1R,2S,3S,4S,5S,6S,11R,12R,14R,16S,19R,20R)-3,4-diacetyloxy-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacos-23-en-2-yl] propanoate?

[(1R,2S,3S,4S,5S,6S,11R,12R,14R,16S,19R,20R)-3,4-diacetyloxy-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacos-23-en-2-yl] propanoate has a molecular weight of 682.68 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3S,4S,5S,6S,11R,12R,14R,16S,19R,20R)-3,4-diacetyloxy-20-(furan-3-yl)-5,14,19-trimethyl-8,22-dioxo-9,13,15,21,25-pentaoxaoctacyclo[12.10.1.15,12.01,16.03,12.06,11.011,16.019,24]hexacos-23-en-2-yl] propanoate is sourced from PubChem (CID 51050593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).