8-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid

C41H56N4O12 — CID 90013344

IUPAC8-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
SMILESCC(=O)C(O)[C@H]1O[C@@H](Oc2n[nH]c(C(C)C)c2Cc2ccc(/C=C/CCN3CCC4(CC3)CCN(C(=O)O)C4)cc2C)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C41H56N4O12/c1-23(2)32-31(21-30-12-11-29(20-24(30)3)10-8-9-16-44-17-13-38(14-18-44)15-19-45(22-38)37(51)52)35(43-42-32)57-36-40(54,27(6)48)41(55,28(7)49)39(53,26(5)47)34(56-36)33(50)25(4)46/h8,10-12,20,23,33-34,36,50,53-55H,9,13-19,21-22H2,1-7H3,(H,42,43)(H,51,52)/b10-8+/t33?,34-,36+,39-,40+,41+/m1/s1
InChIKeyOJLWEZOEIXGMRP-IYBDWGQHSA-N
MW796.92 g/mol
LogP2.32
Rot. Bonds14

About 8-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid

8-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid (PubChem CID 90013344) has the molecular formula C41H56N4O12 and a molecular weight of 796.92 g/mol. Its IUPAC name is 8-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid.

Molecular Properties

Compound Name8-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
PubChem CID90013344
Molecular FormulaC41H56N4O12
Molecular Weight796.92 g/mol
Exact Mass796.39
IUPAC Name8-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
SMILESCC(=O)C(O)[C@H]1O[C@@H](Oc2n[nH]c(C(C)C)c2Cc2ccc(/C=C/CCN3CCC4(CC3)CCN(C(=O)O)C4)cc2C)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O
InChIInChI=1S/C41H56N4O12/c1-23(2)32-31(21-30-12-11-29(20-24(30)3)10-8-9-16-44-17-13-38(14-18-44)15-19-45(22-38)37(51)52)35(43-42-32)57-36-40(54,27(6)48)41(55,28(7)49)39(53,26(5)47)34(56-36)33(50)25(4)46/h8,10-12,20,23,33-34,36,50,53-55H,9,13-19,21-22H2,1-7H3,(H,42,43)(H,51,52)/b10-8+/t33?,34-,36+,39-,40+,41+/m1/s1
InChIKeyOJLWEZOEIXGMRP-IYBDWGQHSA-N
XLogP2.32
TPSA240.12 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.92
LogP ≤ 52.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 8-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid?
The IUPAC name of 8-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid (CID 90013344) is 8-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid.
What is the SMILES notation for 8-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid?
The canonical SMILES for 8-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid is CC(=O)C(O)[C@H]1O[C@@H](Oc2n[nH]c(C(C)C)c2Cc2ccc(/C=C/CCN3CCC4(CC3)CCN(C(=O)O)C4)cc2C)[C@@](O)(C(C)=O)[C@](O)(C(C)=O)[C@@]1(O)C(C)=O.
What is the InChIKey of 8-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid?
The InChIKey is OJLWEZOEIXGMRP-IYBDWGQHSA-N. The full InChI is InChI=1S/C41H56N4O12/c1-23(2)32-31(21-30-12-11-29(20-24(30)3)10-8-9-16-44-17-13-38(14-18-44)15-19-45(22-38)37(51)52)35(43-42-32)57-36-40(54,27(6)48)41(55,28(7)49)39(53,26(5)47)34(56-36)33(50)25(4)46/h8,10-12,20,23,33-34,36,50,53-55H,9,13-19,21-22H2,1-7H3,(H,42,43)(H,51,52)/b10-8+/t33?,34-,36+,39-,40+,41+/m1/s1.
What are the key properties of 8-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid?
8-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid has a molecular weight of 796.92 g/mol, XLogP of 2.32, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-4-[3-methyl-4-[[5-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyl-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl]oxy-1H-pyrazol-4-yl]methyl]phenyl]but-3-enyl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid is sourced from PubChem (CID 90013344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).