[(1S,4S,5R,6S,8R,12R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,15-dimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate

C34H44O13 — CID 163060810

About [(1S,4S,5R,6S,8R,12R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,15-dimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate

[(1S,4S,5R,6S,8R,12R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,15-dimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate (PubChem CID 163060810) has the molecular formula C34H44O13 and a molecular weight of 660.71 g/mol. Its IUPAC name is [(1S,4S,5R,6S,8R,12R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,15-dimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,4S,5R,6S,8R,12R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,15-dimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate
• PubChem CID: 163060810
• Molecular Formula: C34H44O13
• Molecular Weight: 660.71 g/mol
• Exact Mass: 660.28
• IUPAC Name: [(1S,4S,5R,6S,8R,12R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,15-dimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate
• SMILES: CCC(C)C(=O)OC1OC[C@@]23C4C(=O)[C@@H](O)[C@@]5(C)[C@H](c6ccoc6)CC6OC65C4C(O)CC2[C@]1(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3O
• InChI: InChI=1S/C34H44O13/c1-7-14(2)29(41)46-30-31(5)20-11-19(37)22-23(33(20,13-43-30)27(40)25(44-15(3)35)28(31)45-16(4)36)24(38)26(39)32(6)18(17-8-9-42-12-17)10-21-34(22,32)47-21/h8-9,12,14,18-23,25-28,30,37,39-40H,7,10-11,13H2,1-6H3/t14?,18-,19?,20?,21?,22?,23?,25+,26+,27-,28+,30?,31+,32+,33-,34?/m0/s1
• InChIKey: QZEMGNBHRSDHMZ-DXCXDRIESA-N
• XLogP: 1.64
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.71
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,6S,8R,12R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,15-dimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate?

The IUPAC name of [(1S,4S,5R,6S,8R,12R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,15-dimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate (CID 163060810) is [(1S,4S,5R,6S,8R,12R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,15-dimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate.

What is the SMILES notation for [(1S,4S,5R,6S,8R,12R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,15-dimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate?

The canonical SMILES for [(1S,4S,5R,6S,8R,12R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,15-dimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate is CCC(C)C(=O)OC1OC[C@@]23C4C(=O)[C@@H](O)[C@@]5(C)[C@H](c6ccoc6)CC6OC65C4C(O)CC2[C@]1(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3O.

What is the InChIKey of [(1S,4S,5R,6S,8R,12R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,15-dimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate?

The InChIKey is QZEMGNBHRSDHMZ-DXCXDRIESA-N. The full InChI is InChI=1S/C34H44O13/c1-7-14(2)29(41)46-30-31(5)20-11-19(37)22-23(33(20,13-43-30)27(40)25(44-15(3)35)28(31)45-16(4)36)24(38)26(39)32(6)18(17-8-9-42-12-17)10-21-34(22,32)47-21/h8-9,12,14,18-23,25-28,30,37,39-40H,7,10-11,13H2,1-6H3/t14?,18-,19?,20?,21?,22?,23?,25+,26+,27-,28+,30?,31+,32+,33-,34?/m0/s1.

What are the key properties of [(1S,4S,5R,6S,8R,12R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,15-dimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate?

[(1S,4S,5R,6S,8R,12R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,15-dimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate has a molecular weight of 660.71 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,5R,6S,8R,12R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,15-dimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate is sourced from PubChem (CID 163060810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).