[5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-6-methyl-4-[(4-prop-2-ynyloxane-4-carbonyl)oxymethyl]-3-pyridinyl]methyl 4-prop-2-ynyloxane-4-carboxylate

C49H63NO11 — CID 146534779

About [5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-6-methyl-4-[(4-prop-2-ynyloxane-4-carbonyl)oxymethyl]-3-pyridinyl]methyl 4-prop-2-ynyloxane-4-carboxylate

[5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-6-methyl-4-[(4-prop-2-ynyloxane-4-carbonyl)oxymethyl]-3-pyridinyl]methyl 4-prop-2-ynyloxane-4-carboxylate (PubChem CID 146534779) has the molecular formula C49H63NO11 and a molecular weight of 842.04 g/mol. Its IUPAC name is [5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-6-methyl-4-[(4-prop-2-ynyloxane-4-carbonyl)oxymethyl]-3-pyridinyl]methyl 4-prop-2-ynyloxane-4-carboxylate.

Molecular Properties

• Compound Name: [5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-6-methyl-4-[(4-prop-2-ynyloxane-4-carbonyl)oxymethyl]-3-pyridinyl]methyl 4-prop-2-ynyloxane-4-carboxylate
• PubChem CID: 146534779
• Molecular Formula: C49H63NO11
• Molecular Weight: 842.04 g/mol
• Exact Mass: 841.44
• IUPAC Name: [5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-6-methyl-4-[(4-prop-2-ynyloxane-4-carbonyl)oxymethyl]-3-pyridinyl]methyl 4-prop-2-ynyloxane-4-carboxylate
• SMILES: C#CCC1(C(=O)OCc2cnc(C)c(OC(=O)CCC/C=C\C[C@@H]3[C@@H](CC[C@@H](O)CCc4ccccc4)[C@H](O)C[C@@H]3O)c2COC(=O)C2(CC#C)CCOCC2)CCOCC1
• InChI: InChI=1S/C49H63NO11/c1-4-21-48(23-27-57-28-24-48)46(55)59-33-37-32-50-35(3)45(41(37)34-60-47(56)49(22-5-2)25-29-58-30-26-49)61-44(54)16-12-7-6-11-15-39-40(43(53)31-42(39)52)20-19-38(51)18-17-36-13-9-8-10-14-36/h1-2,6,8-11,13-14,32,38-40,42-43,51-53H,7,12,15-31,33-34H2,3H3/b11-6-/t38-,39+,40+,42-,43+/m0/s1
• InChIKey: HLMBUKHHFKNVFH-KWXQVEQWSA-N
• XLogP: 6.27
• TPSA: 170.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.04
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-6-methyl-4-[(4-prop-2-ynyloxane-4-carbonyl)oxymethyl]-3-pyridinyl]methyl 4-prop-2-ynyloxane-4-carboxylate?

The IUPAC name of [5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-6-methyl-4-[(4-prop-2-ynyloxane-4-carbonyl)oxymethyl]-3-pyridinyl]methyl 4-prop-2-ynyloxane-4-carboxylate (CID 146534779) is [5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-6-methyl-4-[(4-prop-2-ynyloxane-4-carbonyl)oxymethyl]-3-pyridinyl]methyl 4-prop-2-ynyloxane-4-carboxylate.

What is the SMILES notation for [5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-6-methyl-4-[(4-prop-2-ynyloxane-4-carbonyl)oxymethyl]-3-pyridinyl]methyl 4-prop-2-ynyloxane-4-carboxylate?

The canonical SMILES for [5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-6-methyl-4-[(4-prop-2-ynyloxane-4-carbonyl)oxymethyl]-3-pyridinyl]methyl 4-prop-2-ynyloxane-4-carboxylate is C#CCC1(C(=O)OCc2cnc(C)c(OC(=O)CCC/C=C\C[C@@H]3[C@@H](CC[C@@H](O)CCc4ccccc4)[C@H](O)C[C@@H]3O)c2COC(=O)C2(CC#C)CCOCC2)CCOCC1.

What is the InChIKey of [5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-6-methyl-4-[(4-prop-2-ynyloxane-4-carbonyl)oxymethyl]-3-pyridinyl]methyl 4-prop-2-ynyloxane-4-carboxylate?

The InChIKey is HLMBUKHHFKNVFH-KWXQVEQWSA-N. The full InChI is InChI=1S/C49H63NO11/c1-4-21-48(23-27-57-28-24-48)46(55)59-33-37-32-50-35(3)45(41(37)34-60-47(56)49(22-5-2)25-29-58-30-26-49)61-44(54)16-12-7-6-11-15-39-40(43(53)31-42(39)52)20-19-38(51)18-17-36-13-9-8-10-14-36/h1-2,6,8-11,13-14,32,38-40,42-43,51-53H,7,12,15-31,33-34H2,3H3/b11-6-/t38-,39+,40+,42-,43+/m0/s1.

What are the key properties of [5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-6-methyl-4-[(4-prop-2-ynyloxane-4-carbonyl)oxymethyl]-3-pyridinyl]methyl 4-prop-2-ynyloxane-4-carboxylate?

[5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-6-methyl-4-[(4-prop-2-ynyloxane-4-carbonyl)oxymethyl]-3-pyridinyl]methyl 4-prop-2-ynyloxane-4-carboxylate has a molecular weight of 842.04 g/mol, XLogP of 6.27, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-6-methyl-4-[(4-prop-2-ynyloxane-4-carbonyl)oxymethyl]-3-pyridinyl]methyl 4-prop-2-ynyloxane-4-carboxylate is sourced from PubChem (CID 146534779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).