[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-[9-(2-aminoacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate;dihydrochloride

C43H63Cl2N5O11 — CID 86762541

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-[9-(2-aminoacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate;dihydrochloride
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C(C)C)c2Cc2ccc(/C=C/CCN3CCCC4(CCN(C(=O)CN)CC4)C3)cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.Cl.Cl
InChIInChI=1S/C43H61N5O11.2ClH/c1-26(2)37-34(41(46-45-37)59-42-40(57-31(7)52)39(56-30(6)51)38(55-29(5)50)35(58-42)24-54-28(4)49)22-33-13-12-32(21-27(33)3)11-8-9-17-47-18-10-14-43(25-47)15-19-48(20-16-43)36(53)23-44;;/h8,11-13,21,26,35,38-40,42H,9-10,14-20,22-25,44H2,1-7H3,(H,45,46);2*1H/b11-8+;;/t35-,38-,39+,40-,42+;;/m1../s1
InChIKeyKXWORNQTMQXYST-IHTFNRNLSA-N
MW896.91 g/mol
LogP4.80
Rot. Bonds15

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-[9-(2-aminoacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate;dihydrochloride

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-[9-(2-aminoacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate;dihydrochloride (PubChem CID 86762541) has the molecular formula C43H63Cl2N5O11 and a molecular weight of 896.91 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-[9-(2-aminoacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate;dihydrochloride.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-[9-(2-aminoacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate;dihydrochloride
PubChem CID86762541
Molecular FormulaC43H63Cl2N5O11
Molecular Weight896.91 g/mol
Exact Mass895.39
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-[9-(2-aminoacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate;dihydrochloride
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C(C)C)c2Cc2ccc(/C=C/CCN3CCCC4(CCN(C(=O)CN)CC4)C3)cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.Cl.Cl
InChIInChI=1S/C43H61N5O11.2ClH/c1-26(2)37-34(41(46-45-37)59-42-40(57-31(7)52)39(56-30(6)51)38(55-29(5)50)35(58-42)24-54-28(4)49)22-33-13-12-32(21-27(33)3)11-8-9-17-47-18-10-14-43(25-47)15-19-48(20-16-43)36(53)23-44;;/h8,11-13,21,26,35,38-40,42H,9-10,14-20,22-25,44H2,1-7H3,(H,45,46);2*1H/b11-8+;;/t35-,38-,39+,40-,42+;;/m1../s1
InChIKeyKXWORNQTMQXYST-IHTFNRNLSA-N
XLogP4.80
TPSA201.91 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.91
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-[9-(2-aminoacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-[9-(2-aminoacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate;dihydrochloride?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-[9-(2-aminoacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate;dihydrochloride (CID 86762541) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-[9-(2-aminoacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate;dihydrochloride.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-[9-(2-aminoacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate;dihydrochloride?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-[9-(2-aminoacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate;dihydrochloride is CC(=O)OC[C@H]1O[C@@H](Oc2n[nH]c(C(C)C)c2Cc2ccc(/C=C/CCN3CCCC4(CCN(C(=O)CN)CC4)C3)cc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.Cl.Cl.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-[9-(2-aminoacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate;dihydrochloride?
The InChIKey is KXWORNQTMQXYST-IHTFNRNLSA-N. The full InChI is InChI=1S/C43H61N5O11.2ClH/c1-26(2)37-34(41(46-45-37)59-42-40(57-31(7)52)39(56-30(6)51)38(55-29(5)50)35(58-42)24-54-28(4)49)22-33-13-12-32(21-27(33)3)11-8-9-17-47-18-10-14-43(25-47)15-19-48(20-16-43)36(53)23-44;;/h8,11-13,21,26,35,38-40,42H,9-10,14-20,22-25,44H2,1-7H3,(H,45,46);2*1H/b11-8+;;/t35-,38-,39+,40-,42+;;/m1../s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-[9-(2-aminoacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate;dihydrochloride?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-[9-(2-aminoacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate;dihydrochloride has a molecular weight of 896.91 g/mol, XLogP of 4.80, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[4-[[4-[(E)-4-[9-(2-aminoacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]but-1-enyl]-2-methylphenyl]methyl]-5-propan-2-yl-1H-pyrazol-3-yl]oxy]oxan-2-yl]methyl acetate;dihydrochloride is sourced from PubChem (CID 86762541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).