[5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-(2,2-dimethylhex-5-ynoyloxymethyl)-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate

C47H63NO9 — CID 146535303

IUPAC[5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-(2,2-dimethylhex-5-ynoyloxymethyl)-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate
SMILESC#CCCC(C)(C)C(=O)OCc1cnc(C)c(OC(=O)CCC/C=C\C[C@@H]2[C@@H](CC[C@@H](O)CCc3ccccc3)[C@H](O)C[C@@H]2O)c1COC(=O)C(C)(C)CCC#C
InChIInChI=1S/C47H63NO9/c1-8-10-27-46(4,5)44(53)55-31-35-30-48-33(3)43(39(35)32-56-45(54)47(6,7)28-11-9-2)57-42(52)22-18-13-12-17-21-37-38(41(51)29-40(37)50)26-25-36(49)24-23-34-19-15-14-16-20-34/h1-2,12,14-17,19-20,30,36-38,40-41,49-51H,10-11,13,18,21-29,31-32H2,3-7H3/b17-12-/t36-,37+,38+,40-,41+/m0/s1
InChIKeySMFXLZWJPRIIDT-RZQNRHEKSA-N
MW786.02 g/mol
LogP7.51
Rot. Bonds23

About [5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-(2,2-dimethylhex-5-ynoyloxymethyl)-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate

[5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-(2,2-dimethylhex-5-ynoyloxymethyl)-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate (PubChem CID 146535303) has the molecular formula C47H63NO9 and a molecular weight of 786.02 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-4-(2,2-dimethylhex-5-ynoyloxymethyl)-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate.

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-4-(2,2-dimethylhex-5-ynoyloxymethyl)-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate
PubChem CID146535303
Molecular FormulaC47H63NO9
Molecular Weight786.02 g/mol
Exact Mass785.45
IUPAC Name[5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-(2,2-dimethylhex-5-ynoyloxymethyl)-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate
SMILESC#CCCC(C)(C)C(=O)OCc1cnc(C)c(OC(=O)CCC/C=C\C[C@@H]2[C@@H](CC[C@@H](O)CCc3ccccc3)[C@H](O)C[C@@H]2O)c1COC(=O)C(C)(C)CCC#C
InChIInChI=1S/C47H63NO9/c1-8-10-27-46(4,5)44(53)55-31-35-30-48-33(3)43(39(35)32-56-45(54)47(6,7)28-11-9-2)57-42(52)22-18-13-12-17-21-37-38(41(51)29-40(37)50)26-25-36(49)24-23-34-19-15-14-16-20-34/h1-2,12,14-17,19-20,30,36-38,40-41,49-51H,10-11,13,18,21-29,31-32H2,3-7H3/b17-12-/t36-,37+,38+,40-,41+/m0/s1
InChIKeySMFXLZWJPRIIDT-RZQNRHEKSA-N
XLogP7.51
TPSA152.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.02
LogP ≤ 57.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

Analyze [5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-(2,2-dimethylhex-5-ynoyloxymethyl)-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate with MolForge

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Launch Full Analysis

Related Compounds

[4,5-bis(2,2-dimethylpent-4-ynoxycarbonyloxymethyl)-2-methyl-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 146534792
[4,5-bis(3,3-dimethylpent-4-ynoyloxymethyl)-2-methyl-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 146535285
[5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-[(2-methoxy-2,3,3-trimethylpent-4-ynoyl)oxymethyl]-6-methyl-3-pyridinyl]methyl 2-methoxy-2,3,3-trimethylpent-4-ynoate
CID 157067105
[2-methyl-4-(2-methylhex-5-ynoyloxymethyl)-5-[2-(prop-2-ynylamino)propanoyloxymethyl]-3-pyridinyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 160936622
[5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-6-methyl-4-[(1-prop-2-ynylcyclopentanecarbonyl)oxymethyl]-3-pyridinyl]methyl 1-prop-2-ynylcyclopentane-1-carboxylate
CID 146535298
[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
[3,5-di(hex-5-ynoyloxy)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 118634036
1-[3-(2,2-dimethylpent-4-ynoyloxy)-2-(2,2-dimethylpent-4-ynoyloxymethyl)-2-methylpropoxy]carbonyloxyethyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 146483995
[3,5-di(prop-2-ynoyloxy)phenyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 118634037
[2-(nitrooxymethyl)phenyl]methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 91064318
[2-[(dihydroxyamino)oxymethyl]phenyl]methyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70669118
2-hydroxypropyl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
CID 70946574

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-4-(2,2-dimethylhex-5-ynoyloxymethyl)-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate?
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-4-(2,2-dimethylhex-5-ynoyloxymethyl)-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate (CID 146535303) is [5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-(2,2-dimethylhex-5-ynoyloxymethyl)-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate.
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-4-(2,2-dimethylhex-5-ynoyloxymethyl)-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate?
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-4-(2,2-dimethylhex-5-ynoyloxymethyl)-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate is C#CCCC(C)(C)C(=O)OCc1cnc(C)c(OC(=O)CCC/C=C\C[C@@H]2[C@@H](CC[C@@H](O)CCc3ccccc3)[C@H](O)C[C@@H]2O)c1COC(=O)C(C)(C)CCC#C.
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-4-(2,2-dimethylhex-5-ynoyloxymethyl)-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate?
The InChIKey is SMFXLZWJPRIIDT-RZQNRHEKSA-N. The full InChI is InChI=1S/C47H63NO9/c1-8-10-27-46(4,5)44(53)55-31-35-30-48-33(3)43(39(35)32-56-45(54)47(6,7)28-11-9-2)57-42(52)22-18-13-12-17-21-37-38(41(51)29-40(37)50)26-25-36(49)24-23-34-19-15-14-16-20-34/h1-2,12,14-17,19-20,30,36-38,40-41,49-51H,10-11,13,18,21-29,31-32H2,3-7H3/b17-12-/t36-,37+,38+,40-,41+/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-4-(2,2-dimethylhex-5-ynoyloxymethyl)-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate?
[5-[(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoyl]oxy-4-(2,2-dimethylhex-5-ynoyloxymethyl)-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate has a molecular weight of 786.02 g/mol, XLogP of 7.51, 23 rotatable bonds, 3 hydrogen bond donors, and 10 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-4-(2,2-dimethylhex-5-ynoyloxymethyl)-6-methyl-3-pyridinyl]methyl 2,2-dimethylhex-5-ynoate is sourced from PubChem (CID 146535303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).