3-[(1R,3R,4S,5R,7R,11R,12R,17R,19S,21R,23R,27R)-5,11-dihydroxy-3,7,21-trimethyl-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacosa-8,15-dien-8-yl]-2H-furan-5-one

C30H38O9 — CID 102239742

IUPAC3-[(1R,3R,4S,5R,7R,11R,12R,17R,19S,21R,23R,27R)-5,11-dihydroxy-3,7,21-trimethyl-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacosa-8,15-dien-8-yl]-2H-furan-5-one
SMILESC[C@@H]1C[C@H]2OCO[C@]23O[C@@H]2C[C@@]4(C)C(=C[C@H]2O[C@@H]3O1)CC[C@@H]1[C@@H]4[C@H](O)C[C@]2(C)C(C3=CC(=O)OC3)=CC[C@@]12O
InChIInChI=1S/C30H38O9/c1-15-8-23-30(36-14-35-23)26(37-15)38-21-10-17-4-5-19-25(27(17,2)12-22(21)39-30)20(31)11-28(3)18(6-7-29(19,28)33)16-9-24(32)34-13-16/h6,9-10,15,19-23,25-26,31,33H,4-5,7-8,11-14H2,1-3H3/t15-,19-,20-,21-,22-,23-,25-,26+,27+,28-,29-,30+/m1/s1
InChIKeyPIZOECJNKMVORR-FUMNJHQCSA-N
MW542.63 g/mol
LogP2.65
Rot. Bonds1

About 3-[(1R,3R,4S,5R,7R,11R,12R,17R,19S,21R,23R,27R)-5,11-dihydroxy-3,7,21-trimethyl-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacosa-8,15-dien-8-yl]-2H-furan-5-one

3-[(1R,3R,4S,5R,7R,11R,12R,17R,19S,21R,23R,27R)-5,11-dihydroxy-3,7,21-trimethyl-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacosa-8,15-dien-8-yl]-2H-furan-5-one (PubChem CID 102239742) has the molecular formula C30H38O9 and a molecular weight of 542.63 g/mol. Its IUPAC name is 3-[(1R,3R,4S,5R,7R,11R,12R,17R,19S,21R,23R,27R)-5,11-dihydroxy-3,7,21-trimethyl-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacosa-8,15-dien-8-yl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(1R,3R,4S,5R,7R,11R,12R,17R,19S,21R,23R,27R)-5,11-dihydroxy-3,7,21-trimethyl-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacosa-8,15-dien-8-yl]-2H-furan-5-one
PubChem CID102239742
Molecular FormulaC30H38O9
Molecular Weight542.63 g/mol
Exact Mass542.25
IUPAC Name3-[(1R,3R,4S,5R,7R,11R,12R,17R,19S,21R,23R,27R)-5,11-dihydroxy-3,7,21-trimethyl-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacosa-8,15-dien-8-yl]-2H-furan-5-one
SMILESC[C@@H]1C[C@H]2OCO[C@]23O[C@@H]2C[C@@]4(C)C(=C[C@H]2O[C@@H]3O1)CC[C@@H]1[C@@H]4[C@H](O)C[C@]2(C)C(C3=CC(=O)OC3)=CC[C@@]12O
InChIInChI=1S/C30H38O9/c1-15-8-23-30(36-14-35-23)26(37-15)38-21-10-17-4-5-19-25(27(17,2)12-22(21)39-30)20(31)11-28(3)18(6-7-29(19,28)33)16-9-24(32)34-13-16/h6,9-10,15,19-23,25-26,31,33H,4-5,7-8,11-14H2,1-3H3/t15-,19-,20-,21-,22-,23-,25-,26+,27+,28-,29-,30+/m1/s1
InChIKeyPIZOECJNKMVORR-FUMNJHQCSA-N
XLogP2.65
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(1R,3R,4S,5R,7R,11R,12R,17R,19S,21R,23R,27R)-5,11-dihydroxy-3,7,21-trimethyl-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacosa-8,15-dien-8-yl]-2H-furan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3R,4S,5R,7R,11R,12R,17R,19S,21R,23R,27R)-5,11-dihydroxy-3,7,21-trimethyl-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacosa-8,15-dien-8-yl]-2H-furan-5-one?
The IUPAC name of 3-[(1R,3R,4S,5R,7R,11R,12R,17R,19S,21R,23R,27R)-5,11-dihydroxy-3,7,21-trimethyl-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacosa-8,15-dien-8-yl]-2H-furan-5-one (CID 102239742) is 3-[(1R,3R,4S,5R,7R,11R,12R,17R,19S,21R,23R,27R)-5,11-dihydroxy-3,7,21-trimethyl-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacosa-8,15-dien-8-yl]-2H-furan-5-one.
What is the SMILES notation for 3-[(1R,3R,4S,5R,7R,11R,12R,17R,19S,21R,23R,27R)-5,11-dihydroxy-3,7,21-trimethyl-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacosa-8,15-dien-8-yl]-2H-furan-5-one?
The canonical SMILES for 3-[(1R,3R,4S,5R,7R,11R,12R,17R,19S,21R,23R,27R)-5,11-dihydroxy-3,7,21-trimethyl-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacosa-8,15-dien-8-yl]-2H-furan-5-one is C[C@@H]1C[C@H]2OCO[C@]23O[C@@H]2C[C@@]4(C)C(=C[C@H]2O[C@@H]3O1)CC[C@@H]1[C@@H]4[C@H](O)C[C@]2(C)C(C3=CC(=O)OC3)=CC[C@@]12O.
What is the InChIKey of 3-[(1R,3R,4S,5R,7R,11R,12R,17R,19S,21R,23R,27R)-5,11-dihydroxy-3,7,21-trimethyl-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacosa-8,15-dien-8-yl]-2H-furan-5-one?
The InChIKey is PIZOECJNKMVORR-FUMNJHQCSA-N. The full InChI is InChI=1S/C30H38O9/c1-15-8-23-30(36-14-35-23)26(37-15)38-21-10-17-4-5-19-25(27(17,2)12-22(21)39-30)20(31)11-28(3)18(6-7-29(19,28)33)16-9-24(32)34-13-16/h6,9-10,15,19-23,25-26,31,33H,4-5,7-8,11-14H2,1-3H3/t15-,19-,20-,21-,22-,23-,25-,26+,27+,28-,29-,30+/m1/s1.
What are the key properties of 3-[(1R,3R,4S,5R,7R,11R,12R,17R,19S,21R,23R,27R)-5,11-dihydroxy-3,7,21-trimethyl-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacosa-8,15-dien-8-yl]-2H-furan-5-one?
3-[(1R,3R,4S,5R,7R,11R,12R,17R,19S,21R,23R,27R)-5,11-dihydroxy-3,7,21-trimethyl-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacosa-8,15-dien-8-yl]-2H-furan-5-one has a molecular weight of 542.63 g/mol, XLogP of 2.65, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,3R,4S,5R,7R,11R,12R,17R,19S,21R,23R,27R)-5,11-dihydroxy-3,7,21-trimethyl-18,20,24,26,28-pentaoxaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.023,27]octacosa-8,15-dien-8-yl]-2H-furan-5-one is sourced from PubChem (CID 102239742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).