2-[4-[(3E,7E,12R,14R)-14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid

C29H45NO9 — CID 44577398

IUPAC2-[4-[(3E,7E,12R,14R)-14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid
SMILESCOC(=O)C(C)(O)[C@](O)(C[C@H](C)CCC/C(C)=C/CC/C(C)=C/CCC1=CCN(CC(=O)O)C1=O)C(=O)OC
InChIInChI=1S/C29H45NO9/c1-20(10-7-11-21(2)13-9-15-23-16-17-30(25(23)33)19-24(31)32)12-8-14-22(3)18-29(37,27(35)39-6)28(4,36)26(34)38-5/h10,13,16,22,36-37H,7-9,11-12,14-15,17-19H2,1-6H3,(H,31,32)/b20-10+,21-13+/t22-,28?,29+/m1/s1
InChIKeyPBGOFPAIXNMCGP-DVYCPCJXSA-N
MW551.68 g/mol
LogP3.32
Rot. Bonds17

About 2-[4-[(3E,7E,12R,14R)-14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid

2-[4-[(3E,7E,12R,14R)-14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid (PubChem CID 44577398) has the molecular formula C29H45NO9 and a molecular weight of 551.68 g/mol. Its IUPAC name is 2-[4-[(3E,7E,12R,14R)-14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3E,7E,12R,14R)-14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid
PubChem CID44577398
Molecular FormulaC29H45NO9
Molecular Weight551.68 g/mol
Exact Mass551.31
IUPAC Name2-[4-[(3E,7E,12R,14R)-14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid
SMILESCOC(=O)C(C)(O)[C@](O)(C[C@H](C)CCC/C(C)=C/CC/C(C)=C/CCC1=CCN(CC(=O)O)C1=O)C(=O)OC
InChIInChI=1S/C29H45NO9/c1-20(10-7-11-21(2)13-9-15-23-16-17-30(25(23)33)19-24(31)32)12-8-14-22(3)18-29(37,27(35)39-6)28(4,36)26(34)38-5/h10,13,16,22,36-37H,7-9,11-12,14-15,17-19H2,1-6H3,(H,31,32)/b20-10+,21-13+/t22-,28?,29+/m1/s1
InChIKeyPBGOFPAIXNMCGP-DVYCPCJXSA-N
XLogP3.32
TPSA150.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.68
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[(3E,7E,12R,14R)-14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3E,7E,12R,14R)-14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(3E,7E,12R,14R)-14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid (CID 44577398) is 2-[4-[(3E,7E,12R,14R)-14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3E,7E,12R,14R)-14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(3E,7E,12R,14R)-14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid is COC(=O)C(C)(O)[C@](O)(C[C@H](C)CCC/C(C)=C/CC/C(C)=C/CCC1=CCN(CC(=O)O)C1=O)C(=O)OC.
What is the InChIKey of 2-[4-[(3E,7E,12R,14R)-14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid?
The InChIKey is PBGOFPAIXNMCGP-DVYCPCJXSA-N. The full InChI is InChI=1S/C29H45NO9/c1-20(10-7-11-21(2)13-9-15-23-16-17-30(25(23)33)19-24(31)32)12-8-14-22(3)18-29(37,27(35)39-6)28(4,36)26(34)38-5/h10,13,16,22,36-37H,7-9,11-12,14-15,17-19H2,1-6H3,(H,31,32)/b20-10+,21-13+/t22-,28?,29+/m1/s1.
What are the key properties of 2-[4-[(3E,7E,12R,14R)-14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid?
2-[4-[(3E,7E,12R,14R)-14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid has a molecular weight of 551.68 g/mol, XLogP of 3.32, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3E,7E,12R,14R)-14,15-dihydroxy-16-methoxy-14-methoxycarbonyl-4,8,12,15-tetramethyl-16-oxohexadeca-3,7-dienyl]-5-oxo-2H-pyrrol-1-yl]acetic acid is sourced from PubChem (CID 44577398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).