[(1S,2S,5S,6R,9R,10S,11R,13R,14R,15S,18S,20R)-6-(furan-3-yl)-11,18-dihydroxy-15-methoxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate

C29H38O9 — CID 71681431

IUPAC[(1S,2S,5S,6R,9R,10S,11R,13R,14R,15S,18S,20R)-6-(furan-3-yl)-11,18-dihydroxy-15-methoxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate
SMILESCO[C@H]1OC[C@]23[C@@H](O)C[C@@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)CC(=O)[C@@H]13
InChIInChI=1S/C29H38O9/c1-14(30)38-22-10-21(34)29-13-37-25(35-5)27(22,3)19(29)9-20(33)28(4)23-17(31)8-16(15-6-7-36-12-15)26(23,2)11-18(32)24(28)29/h6-7,12,16,19-25,33-34H,8-11,13H2,1-5H3/t16-,19-,20+,21-,22+,23+,24-,25-,26-,27+,28-,29+/m0/s1
InChIKeyDWLRLNPCQNWYLX-CONKGLMSSA-N
MW530.61 g/mol
LogP2.63
Rot. Bonds3

About [(1S,2S,5S,6R,9R,10S,11R,13R,14R,15S,18S,20R)-6-(furan-3-yl)-11,18-dihydroxy-15-methoxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate

[(1S,2S,5S,6R,9R,10S,11R,13R,14R,15S,18S,20R)-6-(furan-3-yl)-11,18-dihydroxy-15-methoxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate (PubChem CID 71681431) has the molecular formula C29H38O9 and a molecular weight of 530.61 g/mol. Its IUPAC name is [(1S,2S,5S,6R,9R,10S,11R,13R,14R,15S,18S,20R)-6-(furan-3-yl)-11,18-dihydroxy-15-methoxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,5S,6R,9R,10S,11R,13R,14R,15S,18S,20R)-6-(furan-3-yl)-11,18-dihydroxy-15-methoxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate
PubChem CID71681431
Molecular FormulaC29H38O9
Molecular Weight530.61 g/mol
Exact Mass530.25
IUPAC Name[(1S,2S,5S,6R,9R,10S,11R,13R,14R,15S,18S,20R)-6-(furan-3-yl)-11,18-dihydroxy-15-methoxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate
SMILESCO[C@H]1OC[C@]23[C@@H](O)C[C@@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)CC(=O)[C@@H]13
InChIInChI=1S/C29H38O9/c1-14(30)38-22-10-21(34)29-13-37-25(35-5)27(22,3)19(29)9-20(33)28(4)23-17(31)8-16(15-6-7-36-12-15)26(23,2)11-18(32)24(28)29/h6-7,12,16,19-25,33-34H,8-11,13H2,1-5H3/t16-,19-,20+,21-,22+,23+,24-,25-,26-,27+,28-,29+/m0/s1
InChIKeyDWLRLNPCQNWYLX-CONKGLMSSA-N
XLogP2.63
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(1S,2S,5S,6R,9R,10S,11R,13R,14R,15S,18S,20R)-6-(furan-3-yl)-11,18-dihydroxy-15-methoxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S,6R,9R,10S,11R,13R,14R,15S,18S,20R)-6-(furan-3-yl)-11,18-dihydroxy-15-methoxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate?
The IUPAC name of [(1S,2S,5S,6R,9R,10S,11R,13R,14R,15S,18S,20R)-6-(furan-3-yl)-11,18-dihydroxy-15-methoxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate (CID 71681431) is [(1S,2S,5S,6R,9R,10S,11R,13R,14R,15S,18S,20R)-6-(furan-3-yl)-11,18-dihydroxy-15-methoxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate.
What is the SMILES notation for [(1S,2S,5S,6R,9R,10S,11R,13R,14R,15S,18S,20R)-6-(furan-3-yl)-11,18-dihydroxy-15-methoxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate?
The canonical SMILES for [(1S,2S,5S,6R,9R,10S,11R,13R,14R,15S,18S,20R)-6-(furan-3-yl)-11,18-dihydroxy-15-methoxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate is CO[C@H]1OC[C@]23[C@@H](O)C[C@@H](OC(C)=O)[C@@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)CC(=O)[C@@H]13.
What is the InChIKey of [(1S,2S,5S,6R,9R,10S,11R,13R,14R,15S,18S,20R)-6-(furan-3-yl)-11,18-dihydroxy-15-methoxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate?
The InChIKey is DWLRLNPCQNWYLX-CONKGLMSSA-N. The full InChI is InChI=1S/C29H38O9/c1-14(30)38-22-10-21(34)29-13-37-25(35-5)27(22,3)19(29)9-20(33)28(4)23-17(31)8-16(15-6-7-36-12-15)26(23,2)11-18(32)24(28)29/h6-7,12,16,19-25,33-34H,8-11,13H2,1-5H3/t16-,19-,20+,21-,22+,23+,24-,25-,26-,27+,28-,29+/m0/s1.
What are the key properties of [(1S,2S,5S,6R,9R,10S,11R,13R,14R,15S,18S,20R)-6-(furan-3-yl)-11,18-dihydroxy-15-methoxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate?
[(1S,2S,5S,6R,9R,10S,11R,13R,14R,15S,18S,20R)-6-(furan-3-yl)-11,18-dihydroxy-15-methoxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate has a molecular weight of 530.61 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,6R,9R,10S,11R,13R,14R,15S,18S,20R)-6-(furan-3-yl)-11,18-dihydroxy-15-methoxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-20-yl] acetate is sourced from PubChem (CID 71681431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).