(1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27S,30S)-20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione

C41H44O9 — CID 163095300

IUPAC(1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27S,30S)-20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione
SMILESCC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]12[C@@H]3CC[C@]3(C)[C@@]14O[C@@H]4C(=O)O[C@]3(c1ccoc1)CC#C[C@@H]1CC[C@H](Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C41H44O9/c1-36(2)32-31(43)33(44)40-27-19-24(18-23-8-5-4-6-9-23)11-12-25(27)10-7-15-39(26-14-17-46-21-26)37(3,41(40)34(49-41)35(45)50-39)16-13-28(40)38(32)22-47-30(42)20-29(38)48-36/h4-6,8-9,14,17,21,24-25,27-29,32-34,44H,11-13,15-16,18-20,22H2,1-3H3/t24-,25-,27+,28-,29+,32-,33-,34-,37+,38+,39+,40+,41-/m1/s1
InChIKeyICCNDXAUSJXXQC-BSYFLHHISA-N
MW680.79 g/mol
LogP4.92
Rot. Bonds3

About (1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27S,30S)-20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione

(1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27S,30S)-20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione (PubChem CID 163095300) has the molecular formula C41H44O9 and a molecular weight of 680.79 g/mol. Its IUPAC name is (1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27S,30S)-20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione.

Molecular Properties

Compound Name(1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27S,30S)-20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione
PubChem CID163095300
Molecular FormulaC41H44O9
Molecular Weight680.79 g/mol
Exact Mass680.30
IUPAC Name(1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27S,30S)-20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione
SMILESCC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]12[C@@H]3CC[C@]3(C)[C@@]14O[C@@H]4C(=O)O[C@]3(c1ccoc1)CC#C[C@@H]1CC[C@H](Cc3ccccc3)C[C@@H]12
InChIInChI=1S/C41H44O9/c1-36(2)32-31(43)33(44)40-27-19-24(18-23-8-5-4-6-9-23)11-12-25(27)10-7-15-39(26-14-17-46-21-26)37(3,41(40)34(49-41)35(45)50-39)16-13-28(40)38(32)22-47-30(42)20-29(38)48-36/h4-6,8-9,14,17,21,24-25,27-29,32-34,44H,11-13,15-16,18-20,22H2,1-3H3/t24-,25-,27+,28-,29+,32-,33-,34-,37+,38+,39+,40+,41-/m1/s1
InChIKeyICCNDXAUSJXXQC-BSYFLHHISA-N
XLogP4.92
TPSA124.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.79
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27S,30S)-20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27S,30S)-20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione?
The IUPAC name of (1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27S,30S)-20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione (CID 163095300) is (1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27S,30S)-20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione.
What is the SMILES notation for (1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27S,30S)-20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione?
The canonical SMILES for (1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27S,30S)-20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione is CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]12[C@@H]3CC[C@]3(C)[C@@]14O[C@@H]4C(=O)O[C@]3(c1ccoc1)CC#C[C@@H]1CC[C@H](Cc3ccccc3)C[C@@H]12.
What is the InChIKey of (1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27S,30S)-20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione?
The InChIKey is ICCNDXAUSJXXQC-BSYFLHHISA-N. The full InChI is InChI=1S/C41H44O9/c1-36(2)32-31(43)33(44)40-27-19-24(18-23-8-5-4-6-9-23)11-12-25(27)10-7-15-39(26-14-17-46-21-26)37(3,41(40)34(49-41)35(45)50-39)16-13-28(40)38(32)22-47-30(42)20-29(38)48-36/h4-6,8-9,14,17,21,24-25,27-29,32-34,44H,11-13,15-16,18-20,22H2,1-3H3/t24-,25-,27+,28-,29+,32-,33-,34-,37+,38+,39+,40+,41-/m1/s1.
What are the key properties of (1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27S,30S)-20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione?
(1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27S,30S)-20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione has a molecular weight of 680.79 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R,11S,14S,16S,17S,18S,20S,23R,27S,30S)-20-benzyl-27-(furan-3-yl)-16-hydroxy-2,13,13-trimethyl-8,12,28,31-tetraoxaoctacyclo[15.14.0.01,30.02,27.05,17.06,11.06,14.018,23]hentriacont-24-yne-9,15,29-trione is sourced from PubChem (CID 163095300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).