3-[(1R,3S,5S,7S,10S,14R,15R,18R)-7-[(2R,4S,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one

C30H44O8 — CID 118000525

About 3-[(1R,3S,5S,7S,10S,14R,15R,18R)-7-[(2R,4S,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one

3-[(1R,3S,5S,7S,10S,14R,15R,18R)-7-[(2R,4S,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one (PubChem CID 118000525) has the molecular formula C30H44O8 and a molecular weight of 532.67 g/mol. Its IUPAC name is 3-[(1R,3S,5S,7S,10S,14R,15R,18R)-7-[(2R,4S,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[(1R,3S,5S,7S,10S,14R,15R,18R)-7-[(2R,4S,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one
• PubChem CID: 118000525
• Molecular Formula: C30H44O8
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.30
• IUPAC Name: 3-[(1R,3S,5S,7S,10S,14R,15R,18R)-7-[(2R,4S,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one
• SMILES: CC1O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@]45O[C@H]5C[C@@H]3C2)C(O)[C@@H](C)[C@H]1O
• InChI: InChI=1S/C30H44O8/c1-15-24(32)16(2)36-26(25(15)33)37-19-5-8-27(3)18(12-19)13-22-30(38-22)21(27)7-9-28(4)20(6-10-29(28,30)34)17-11-23(31)35-14-17/h11,15-16,18-22,24-26,32-34H,5-10,12-14H2,1-4H3/t15-,16?,18-,19-,20+,21?,22-,24+,25?,26-,27-,28+,29+,30+/m0/s1
• InChIKey: LVGWPVDTAULSDR-IBGLAYAOSA-N
• XLogP: 2.86
• TPSA: 117.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S,5S,7S,10S,14R,15R,18R)-7-[(2R,4S,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one?

The IUPAC name of 3-[(1R,3S,5S,7S,10S,14R,15R,18R)-7-[(2R,4S,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one (CID 118000525) is 3-[(1R,3S,5S,7S,10S,14R,15R,18R)-7-[(2R,4S,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one.

What is the SMILES notation for 3-[(1R,3S,5S,7S,10S,14R,15R,18R)-7-[(2R,4S,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one?

The canonical SMILES for 3-[(1R,3S,5S,7S,10S,14R,15R,18R)-7-[(2R,4S,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one is CC1O[C@@H](O[C@H]2CC[C@]3(C)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@]45O[C@H]5C[C@@H]3C2)C(O)[C@@H](C)[C@H]1O.

What is the InChIKey of 3-[(1R,3S,5S,7S,10S,14R,15R,18R)-7-[(2R,4S,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one?

The InChIKey is LVGWPVDTAULSDR-IBGLAYAOSA-N. The full InChI is InChI=1S/C30H44O8/c1-15-24(32)16(2)36-26(25(15)33)37-19-5-8-27(3)18(12-19)13-22-30(38-22)21(27)7-9-28(4)20(6-10-29(28,30)34)17-11-23(31)35-14-17/h11,15-16,18-22,24-26,32-34H,5-10,12-14H2,1-4H3/t15-,16?,18-,19-,20+,21?,22-,24+,25?,26-,27-,28+,29+,30+/m0/s1.

What are the key properties of 3-[(1R,3S,5S,7S,10S,14R,15R,18R)-7-[(2R,4S,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one?

3-[(1R,3S,5S,7S,10S,14R,15R,18R)-7-[(2R,4S,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one has a molecular weight of 532.67 g/mol, XLogP of 2.86, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3S,5S,7S,10S,14R,15R,18R)-7-[(2R,4S,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-18-hydroxy-10,14-dimethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one is sourced from PubChem (CID 118000525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).