[(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate

C35H46O13 — CID 5462417

About [(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate

[(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate (PubChem CID 5462417) has the molecular formula C35H46O13 and a molecular weight of 674.74 g/mol. Its IUPAC name is [(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate.

Molecular Properties

• Compound Name: [(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate
• PubChem CID: 5462417
• Molecular Formula: C35H46O13
• Molecular Weight: 674.74 g/mol
• Exact Mass: 674.29
• IUPAC Name: [(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate
• SMILES: CC[C@@H](C)C(=O)OC1OC[C@@]23[C@H]4C(=O)[C@@H](O)[C@@]5(C)[C@H](c6ccoc6)C[C@H]6O[C@]65[C@]4(C)[C@H](O)C[C@H]2[C@]1(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3O
• InChI: InChI=1S/C35H46O13/c1-8-15(2)29(42)47-30-31(5)20-12-21(38)33(7)25(34(20,14-44-30)27(41)24(45-16(3)36)28(31)46-17(4)37)23(39)26(40)32(6)19(18-9-10-43-13-18)11-22-35(32,33)48-22/h9-10,13,15,19-22,24-28,30,38,40-41H,8,11-12,14H2,1-7H3/t15-,19+,20+,21-,22-,24-,25+,26-,27+,28-,30?,31-,32-,33-,34+,35-/m1/s1
• InChIKey: AYBKFVIPPCLFDH-KPZLONJUSA-N
• XLogP: 2.03
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.74
LogP ≤ 5	2.03
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,2R,4S,5R,6S,8R,10S,11S,12R,14R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate?

The IUPAC name of [(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate (CID 5462417) is [(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate.

What is the SMILES notation for [(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate?

The canonical SMILES for [(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate is CC[C@@H](C)C(=O)OC1OC[C@@]23[C@H]4C(=O)[C@@H](O)[C@@]5(C)[C@H](c6ccoc6)C[C@H]6O[C@]65[C@]4(C)[C@H](O)C[C@H]2[C@]1(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3O.

What is the InChIKey of [(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate?

The InChIKey is AYBKFVIPPCLFDH-KPZLONJUSA-N. The full InChI is InChI=1S/C35H46O13/c1-8-15(2)29(42)47-30-31(5)20-12-21(38)33(7)25(34(20,14-44-30)27(41)24(45-16(3)36)28(31)46-17(4)37)23(39)26(40)32(6)19(18-9-10-43-13-18)11-22-35(32,33)48-22/h9-10,13,15,19-22,24-28,30,38,40-41H,8,11-12,14H2,1-7H3/t15-,19+,20+,21-,22-,24-,25+,26-,27+,28-,30?,31-,32-,33-,34+,35-/m1/s1.

What are the key properties of [(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate?

[(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate has a molecular weight of 674.74 g/mol, XLogP of 2.03, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4S,5R,6S,8R,10S,11S,12R,14R,15R,19R,20R,21S)-20,21-diacetyloxy-6-(furan-3-yl)-4,12,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 5462417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).