4-[[(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methoxy]-4-oxobutanoic acid

C34H53NO4 — CID 172676699

IUPAC4-[[(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methoxy]-4-oxobutanoic acid
SMILESCC1(C)NCCC[C@]2(C)[C@H]3C=CC4=C5C[C@](C)(COC(=O)CCC(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C34H53NO4/c1-29(2)25-13-15-34(7)26(32(25,5)14-8-20-35-29)10-9-23-24-21-30(3,22-39-28(38)12-11-27(36)37)16-17-31(24,4)18-19-33(23,34)6/h9-10,25-26,35H,8,11-22H2,1-7H3,(H,36,37)/t25-,26+,30+,31+,32-,33+,34+/m0/s1
InChIKeyNZQBWFZCDCEELQ-PZDDSDNGSA-N
MW539.80 g/mol
LogP7.46
Rot. Bonds5

About 4-[[(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methoxy]-4-oxobutanoic acid

4-[[(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methoxy]-4-oxobutanoic acid (PubChem CID 172676699) has the molecular formula C34H53NO4 and a molecular weight of 539.80 g/mol. Its IUPAC name is 4-[[(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methoxy]-4-oxobutanoic acid
PubChem CID172676699
Molecular FormulaC34H53NO4
Molecular Weight539.80 g/mol
Exact Mass539.40
IUPAC Name4-[[(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methoxy]-4-oxobutanoic acid
SMILESCC1(C)NCCC[C@]2(C)[C@H]3C=CC4=C5C[C@](C)(COC(=O)CCC(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C34H53NO4/c1-29(2)25-13-15-34(7)26(32(25,5)14-8-20-35-29)10-9-23-24-21-30(3,22-39-28(38)12-11-27(36)37)16-17-31(24,4)18-19-33(23,34)6/h9-10,25-26,35H,8,11-22H2,1-7H3,(H,36,37)/t25-,26+,30+,31+,32-,33+,34+/m0/s1
InChIKeyNZQBWFZCDCEELQ-PZDDSDNGSA-N
XLogP7.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.80
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methoxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methoxy]-4-oxobutanoic acid (CID 172676699) is 4-[[(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methoxy]-4-oxobutanoic acid is CC1(C)NCCC[C@]2(C)[C@H]3C=CC4=C5C[C@](C)(COC(=O)CCC(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.
What is the InChIKey of 4-[[(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methoxy]-4-oxobutanoic acid?
The InChIKey is NZQBWFZCDCEELQ-PZDDSDNGSA-N. The full InChI is InChI=1S/C34H53NO4/c1-29(2)25-13-15-34(7)26(32(25,5)14-8-20-35-29)10-9-23-24-21-30(3,22-39-28(38)12-11-27(36)37)16-17-31(24,4)18-19-33(23,34)6/h9-10,25-26,35H,8,11-22H2,1-7H3,(H,36,37)/t25-,26+,30+,31+,32-,33+,34+/m0/s1.
What are the key properties of 4-[[(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methoxy]-4-oxobutanoic acid?
4-[[(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methoxy]-4-oxobutanoic acid has a molecular weight of 539.80 g/mol, XLogP of 7.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S,5S,8R,14R,15R,21R)-1,2,5,8,15,20,20-heptamethyl-19-azapentacyclo[12.9.0.02,11.05,10.015,21]tricosa-10,12-dien-8-yl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 172676699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).