[19-(1-acetyloxy-2-methoxy-2-oxoethyl)-12-butan-2-yl-5-(furan-3-yl)-15,16-dihydroxy-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate

C39H48O14 — CID 74399452

About [19-(1-acetyloxy-2-methoxy-2-oxoethyl)-12-butan-2-yl-5-(furan-3-yl)-15,16-dihydroxy-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate

[19-(1-acetyloxy-2-methoxy-2-oxoethyl)-12-butan-2-yl-5-(furan-3-yl)-15,16-dihydroxy-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate (PubChem CID 74399452) has the molecular formula C39H48O14 and a molecular weight of 740.80 g/mol. Its IUPAC name is [19-(1-acetyloxy-2-methoxy-2-oxoethyl)-12-butan-2-yl-5-(furan-3-yl)-15,16-dihydroxy-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate.

Molecular Properties

• Compound Name: [19-(1-acetyloxy-2-methoxy-2-oxoethyl)-12-butan-2-yl-5-(furan-3-yl)-15,16-dihydroxy-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate
• PubChem CID: 74399452
• Molecular Formula: C39H48O14
• Molecular Weight: 740.80 g/mol
• Exact Mass: 740.30
• IUPAC Name: [19-(1-acetyloxy-2-methoxy-2-oxoethyl)-12-butan-2-yl-5-(furan-3-yl)-15,16-dihydroxy-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate
• SMILES: CC=C(C)C(=O)OC1C2(C)CC3(O)C1(O)C1OC4(C(C)CC)OC15C1=CC(=O)OC(c6ccoc6)C1(C)CCC5(O4)C3(C)C2C(OC(C)=O)C(=O)OC
• InChI: InChI=1S/C39H48O14/c1-10-19(3)28(42)50-30-33(7)18-35(44)34(8,26(33)25(29(43)46-9)48-21(5)40)36-14-13-32(6)23(16-24(41)49-27(32)22-12-15-47-17-22)38(36)31(37(30,35)45)51-39(52-36,53-38)20(4)11-2/h10,12,15-17,20,25-27,30-31,44-45H,11,13-14,18H2,1-9H3
• InChIKey: KSEZWHNEWCMXKZ-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 186.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.80
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [19-(1-acetyloxy-2-methoxy-2-oxoethyl)-12-butan-2-yl-5-(furan-3-yl)-15,16-dihydroxy-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate?

The IUPAC name of [19-(1-acetyloxy-2-methoxy-2-oxoethyl)-12-butan-2-yl-5-(furan-3-yl)-15,16-dihydroxy-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate (CID 74399452) is [19-(1-acetyloxy-2-methoxy-2-oxoethyl)-12-butan-2-yl-5-(furan-3-yl)-15,16-dihydroxy-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate.

What is the SMILES notation for [19-(1-acetyloxy-2-methoxy-2-oxoethyl)-12-butan-2-yl-5-(furan-3-yl)-15,16-dihydroxy-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate?

The canonical SMILES for [19-(1-acetyloxy-2-methoxy-2-oxoethyl)-12-butan-2-yl-5-(furan-3-yl)-15,16-dihydroxy-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1C2(C)CC3(O)C1(O)C1OC4(C(C)CC)OC15C1=CC(=O)OC(c6ccoc6)C1(C)CCC5(O4)C3(C)C2C(OC(C)=O)C(=O)OC.

What is the InChIKey of [19-(1-acetyloxy-2-methoxy-2-oxoethyl)-12-butan-2-yl-5-(furan-3-yl)-15,16-dihydroxy-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate?

The InChIKey is KSEZWHNEWCMXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48O14/c1-10-19(3)28(42)50-30-33(7)18-35(44)34(8,26(33)25(29(43)46-9)48-21(5)40)36-14-13-32(6)23(16-24(41)49-27(32)22-12-15-47-17-22)38(36)31(37(30,35)45)51-39(52-36,53-38)20(4)11-2/h10,12,15-17,20,25-27,30-31,44-45H,11,13-14,18H2,1-9H3.

What are the key properties of [19-(1-acetyloxy-2-methoxy-2-oxoethyl)-12-butan-2-yl-5-(furan-3-yl)-15,16-dihydroxy-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate?

[19-(1-acetyloxy-2-methoxy-2-oxoethyl)-12-butan-2-yl-5-(furan-3-yl)-15,16-dihydroxy-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate has a molecular weight of 740.80 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [19-(1-acetyloxy-2-methoxy-2-oxoethyl)-12-butan-2-yl-5-(furan-3-yl)-15,16-dihydroxy-4,18,20-trimethyl-7-oxo-6,11,13,21-tetraoxaheptacyclo[10.8.1.115,18.01,10.04,9.010,14.016,20]docos-8-en-22-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 74399452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).