(1R,3R,5S,7R,10S,11R,13R,14S,15R,18S)-13,18-dihydroxy-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-12-one

C30H42O10 — CID 99576516

About (1R,3R,5S,7R,10S,11R,13R,14S,15R,18S)-13,18-dihydroxy-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-12-one

(1R,3R,5S,7R,10S,11R,13R,14S,15R,18S)-13,18-dihydroxy-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-12-one (PubChem CID 99576516) has the molecular formula C30H42O10 and a molecular weight of 562.66 g/mol. Its IUPAC name is (1R,3R,5S,7R,10S,11R,13R,14S,15R,18S)-13,18-dihydroxy-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-12-one.

Molecular Properties

• Compound Name: (1R,3R,5S,7R,10S,11R,13R,14S,15R,18S)-13,18-dihydroxy-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-12-one
• PubChem CID: 99576516
• Molecular Formula: C30H42O10
• Molecular Weight: 562.66 g/mol
• Exact Mass: 562.28
• IUPAC Name: (1R,3R,5S,7R,10S,11R,13R,14S,15R,18S)-13,18-dihydroxy-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-12-one
• SMILES: CO[C@@H]1C[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](C2)C[C@H]2O[C@]24[C@@H]3C(=O)[C@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]24O)O[C@H](C)[C@@H]1O
• InChI: InChI=1S/C30H42O10/c1-14-23(32)19(36-4)12-22(38-14)39-17-5-7-27(2)16(10-17)11-20-30(40-20)25(27)24(33)26(34)28(3)18(6-8-29(28,30)35)15-9-21(31)37-13-15/h9,14,16-20,22-23,25-26,32,34-35H,5-8,10-13H2,1-4H3/t14-,16+,17-,18-,19-,20-,22+,23+,25-,26+,27+,28+,29+,30+/m1/s1
• InChIKey: WZCKFKUUQUMLRX-UFAMNKLPSA-N
• XLogP: 1.42
• TPSA: 144.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 (1R,3R,5S,7R,10S,11R,13R,14S,15R,18S)-13,18-dihydroxy-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-12-one?

The IUPAC name of (1R,3R,5S,7R,10S,11R,13R,14S,15R,18S)-13,18-dihydroxy-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-12-one (CID 99576516) is (1R,3R,5S,7R,10S,11R,13R,14S,15R,18S)-13,18-dihydroxy-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-12-one.

What is the SMILES notation for (1R,3R,5S,7R,10S,11R,13R,14S,15R,18S)-13,18-dihydroxy-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-12-one?

The canonical SMILES for (1R,3R,5S,7R,10S,11R,13R,14S,15R,18S)-13,18-dihydroxy-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-12-one is CO[C@@H]1C[C@H](O[C@@H]2CC[C@@]3(C)[C@@H](C2)C[C@H]2O[C@]24[C@@H]3C(=O)[C@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]24O)O[C@H](C)[C@@H]1O.

What is the InChIKey of (1R,3R,5S,7R,10S,11R,13R,14S,15R,18S)-13,18-dihydroxy-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-12-one?

The InChIKey is WZCKFKUUQUMLRX-UFAMNKLPSA-N. The full InChI is InChI=1S/C30H42O10/c1-14-23(32)19(36-4)12-22(38-14)39-17-5-7-27(2)16(10-17)11-20-30(40-20)25(27)24(33)26(34)28(3)18(6-8-29(28,30)35)15-9-21(31)37-13-15/h9,14,16-20,22-23,25-26,32,34-35H,5-8,10-13H2,1-4H3/t14-,16+,17-,18-,19-,20-,22+,23+,25-,26+,27+,28+,29+,30+/m1/s1.

What are the key properties of (1R,3R,5S,7R,10S,11R,13R,14S,15R,18S)-13,18-dihydroxy-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-12-one?

(1R,3R,5S,7R,10S,11R,13R,14S,15R,18S)-13,18-dihydroxy-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-12-one has a molecular weight of 562.66 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,5S,7R,10S,11R,13R,14S,15R,18S)-13,18-dihydroxy-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,14-dimethyl-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-12-one is sourced from PubChem (CID 99576516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).