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

C32H40O12 — CID 162661843

IUPAC[(1S,2R,5R,6S,8R,10S,11S,12R,14R,15R,19S,21R)-4,16-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate
SMILESCC(=O)OC1OC[C@@]23[C@H]4C(=O)C(OC(C)=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[C@@H]3O
InChIInChI=1S/C32H40O12/c1-14(33)41-22-11-21(37)31-13-40-27(43-16(3)35)28(22,4)19(31)10-20(36)30(6)25(31)24(38)26(42-15(2)34)29(5)18(17-7-8-39-12-17)9-23-32(29,30)44-23/h7-8,12,18-23,25-27,36-37H,9-11,13H2,1-6H3/t18-,19-,20+,21-,22+,23+,25-,26?,27?,28+,29+,30+,31+,32+/m0/s1
InChIKeyJSPJNBZMTOABAW-LTBKCLGQSA-N
MW616.66 g/mol
LogP2.04
Rot. Bonds4

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

[(1S,2R,5R,6S,8R,10S,11S,12R,14R,15R,19S,21R)-4,16-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate (PubChem CID 162661843) has the molecular formula C32H40O12 and a molecular weight of 616.66 g/mol. Its IUPAC name is [(1S,2R,5R,6S,8R,10S,11S,12R,14R,15R,19S,21R)-4,16-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,5R,6S,8R,10S,11S,12R,14R,15R,19S,21R)-4,16-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate
PubChem CID162661843
Molecular FormulaC32H40O12
Molecular Weight616.66 g/mol
Exact Mass616.25
IUPAC Name[(1S,2R,5R,6S,8R,10S,11S,12R,14R,15R,19S,21R)-4,16-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate
SMILESCC(=O)OC1OC[C@@]23[C@H]4C(=O)C(OC(C)=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[C@@H]3O
InChIInChI=1S/C32H40O12/c1-14(33)41-22-11-21(37)31-13-40-27(43-16(3)35)28(22,4)19(31)10-20(36)30(6)25(31)24(38)26(42-15(2)34)29(5)18(17-7-8-39-12-17)9-23-32(29,30)44-23/h7-8,12,18-23,25-27,36-37H,9-11,13H2,1-6H3/t18-,19-,20+,21-,22+,23+,25-,26?,27?,28+,29+,30+,31+,32+/m0/s1
InChIKeyJSPJNBZMTOABAW-LTBKCLGQSA-N
XLogP2.04
TPSA171.33 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.66
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6S,8R,10S,11S,12R,14R,15R,19S,21R)-4,16-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate?
The IUPAC name of [(1S,2R,5R,6S,8R,10S,11S,12R,14R,15R,19S,21R)-4,16-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate (CID 162661843) is [(1S,2R,5R,6S,8R,10S,11S,12R,14R,15R,19S,21R)-4,16-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate.
What is the SMILES notation for [(1S,2R,5R,6S,8R,10S,11S,12R,14R,15R,19S,21R)-4,16-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate?
The canonical SMILES for [(1S,2R,5R,6S,8R,10S,11S,12R,14R,15R,19S,21R)-4,16-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate is CC(=O)OC1OC[C@@]23[C@H]4C(=O)C(OC(C)=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[C@@H]3O.
What is the InChIKey of [(1S,2R,5R,6S,8R,10S,11S,12R,14R,15R,19S,21R)-4,16-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate?
The InChIKey is JSPJNBZMTOABAW-LTBKCLGQSA-N. The full InChI is InChI=1S/C32H40O12/c1-14(33)41-22-11-21(37)31-13-40-27(43-16(3)35)28(22,4)19(31)10-20(36)30(6)25(31)24(38)26(42-15(2)34)29(5)18(17-7-8-39-12-17)9-23-32(29,30)44-23/h7-8,12,18-23,25-27,36-37H,9-11,13H2,1-6H3/t18-,19-,20+,21-,22+,23+,25-,26?,27?,28+,29+,30+,31+,32+/m0/s1.
What are the key properties of [(1S,2R,5R,6S,8R,10S,11S,12R,14R,15R,19S,21R)-4,16-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate?
[(1S,2R,5R,6S,8R,10S,11S,12R,14R,15R,19S,21R)-4,16-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate has a molecular weight of 616.66 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5R,6S,8R,10S,11S,12R,14R,15R,19S,21R)-4,16-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate is sourced from PubChem (CID 162661843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).