[3-acetyloxy-7,10-dihydroxy-4-(3-hydroxybutyl)-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]decyl] 2,3-bis(methylamino)propanoate

C34H59N3O9 — CID 162826076

IUPAC[3-acetyloxy-7,10-dihydroxy-4-(3-hydroxybutyl)-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]decyl] 2,3-bis(methylamino)propanoate
SMILESCNCC(NC)C(=O)OC(CC(OC(C)=O)C(CCC(C)O)CCC(O)CCCO)C1(Cc2ccc(O)c(OC)c2)CCNCC1
InChIInChI=1S/C34H59N3O9/c1-23(39)8-10-26(11-12-27(41)7-6-18-38)30(45-24(2)40)20-32(46-33(43)28(36-4)22-35-3)34(14-16-37-17-15-34)21-25-9-13-29(42)31(19-25)44-5/h9,13,19,23,26-28,30,32,35-39,41-42H,6-8,10-12,14-18,20-22H2,1-5H3
InChIKeyCUVFIMPOJVZRRF-UHFFFAOYSA-N
MW653.86 g/mol
LogP2.04
Rot. Bonds22

About [3-acetyloxy-7,10-dihydroxy-4-(3-hydroxybutyl)-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]decyl] 2,3-bis(methylamino)propanoate

[3-acetyloxy-7,10-dihydroxy-4-(3-hydroxybutyl)-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]decyl] 2,3-bis(methylamino)propanoate (PubChem CID 162826076) has the molecular formula C34H59N3O9 and a molecular weight of 653.86 g/mol. Its IUPAC name is [3-acetyloxy-7,10-dihydroxy-4-(3-hydroxybutyl)-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]decyl] 2,3-bis(methylamino)propanoate.

Molecular Properties

Compound Name[3-acetyloxy-7,10-dihydroxy-4-(3-hydroxybutyl)-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]decyl] 2,3-bis(methylamino)propanoate
PubChem CID162826076
Molecular FormulaC34H59N3O9
Molecular Weight653.86 g/mol
Exact Mass653.43
IUPAC Name[3-acetyloxy-7,10-dihydroxy-4-(3-hydroxybutyl)-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]decyl] 2,3-bis(methylamino)propanoate
SMILESCNCC(NC)C(=O)OC(CC(OC(C)=O)C(CCC(C)O)CCC(O)CCCO)C1(Cc2ccc(O)c(OC)c2)CCNCC1
InChIInChI=1S/C34H59N3O9/c1-23(39)8-10-26(11-12-27(41)7-6-18-38)30(45-24(2)40)20-32(46-33(43)28(36-4)22-35-3)34(14-16-37-17-15-34)21-25-9-13-29(42)31(19-25)44-5/h9,13,19,23,26-28,30,32,35-39,41-42H,6-8,10-12,14-18,20-22H2,1-5H3
InChIKeyCUVFIMPOJVZRRF-UHFFFAOYSA-N
XLogP2.04
TPSA178.84 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500653.86
LogP ≤ 52.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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Related Compounds

[(1R,3S,4R,7S)-1-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octan-3-yl] acetate
CID 163097330
[(1R,3S,4R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aS,8aS)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
CID 163096356
[3-acetyloxy-4-butyl-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]-8-(methylamino)octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
CID 162837237
[(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octyl] (2S)-2,3-bis(methylamino)propanoate
CID 163042079
[(1R,3S,4R,7S)-3-acetyloxy-7,10-dihydroxy-4-[(3S)-3-hydroxybutyl]-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]decyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
CID 162840776
[(1R,3R,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
CID 163075769
[3-acetyloxy-7-hydroxy-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]octyl] 2-oxospiro[4,4a,5,6,7,8-hexahydro-1H-quinoline-3,1'-cyclopentane]-8a-carboxylate
CID 162978603
[3-acetyloxy-7-hydroxy-1-[4-[[8-hydroxy-3-(2-hydroxyethyl)-3,4-dihydro-2H-chromen-5-yl]methyl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] 2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
CID 162950180
[1-acetyloxy-7-hydroxy-1-[4-[(8-hydroxy-3,4-dihydro-2H-chromen-5-yl)methyl]piperidin-4-yl]octan-3-yl] acetate
CID 162833282
[(2S,3S,7S)-2,10-dihydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-oxodecan-3-yl] acetate
CID 163095842
[(1R,3S,4S,7S)-3-acetyloxy-7-hydroxy-1-[4-[(4S,5S,8S)-12-hydroxy-4-[1-(hydroxymethyl)cyclopentyl]-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-8-yl]piperidin-4-yl]-4-(3-hydroxypropyl)octyl] (4aR,8aR)-2-oxo-1,3,4,4a,5,6,7,8-octahydroquinoline-8a-carboxylate
CID 163085257
[(3R,5S)-5-hydroxy-1-(4-hydroxy-3-piperidin-4-yloxyphenyl)-10-[[(2S)-2-hydroxypropyl]amino]decan-3-yl] acetate
CID 162900037

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-7,10-dihydroxy-4-(3-hydroxybutyl)-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]decyl] 2,3-bis(methylamino)propanoate?
The IUPAC name of [3-acetyloxy-7,10-dihydroxy-4-(3-hydroxybutyl)-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]decyl] 2,3-bis(methylamino)propanoate (CID 162826076) is [3-acetyloxy-7,10-dihydroxy-4-(3-hydroxybutyl)-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]decyl] 2,3-bis(methylamino)propanoate.
What is the SMILES notation for [3-acetyloxy-7,10-dihydroxy-4-(3-hydroxybutyl)-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]decyl] 2,3-bis(methylamino)propanoate?
The canonical SMILES for [3-acetyloxy-7,10-dihydroxy-4-(3-hydroxybutyl)-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]decyl] 2,3-bis(methylamino)propanoate is CNCC(NC)C(=O)OC(CC(OC(C)=O)C(CCC(C)O)CCC(O)CCCO)C1(Cc2ccc(O)c(OC)c2)CCNCC1.
What is the InChIKey of [3-acetyloxy-7,10-dihydroxy-4-(3-hydroxybutyl)-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]decyl] 2,3-bis(methylamino)propanoate?
The InChIKey is CUVFIMPOJVZRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59N3O9/c1-23(39)8-10-26(11-12-27(41)7-6-18-38)30(45-24(2)40)20-32(46-33(43)28(36-4)22-35-3)34(14-16-37-17-15-34)21-25-9-13-29(42)31(19-25)44-5/h9,13,19,23,26-28,30,32,35-39,41-42H,6-8,10-12,14-18,20-22H2,1-5H3.
What are the key properties of [3-acetyloxy-7,10-dihydroxy-4-(3-hydroxybutyl)-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]decyl] 2,3-bis(methylamino)propanoate?
[3-acetyloxy-7,10-dihydroxy-4-(3-hydroxybutyl)-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]decyl] 2,3-bis(methylamino)propanoate has a molecular weight of 653.86 g/mol, XLogP of 2.04, 22 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-7,10-dihydroxy-4-(3-hydroxybutyl)-1-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl]decyl] 2,3-bis(methylamino)propanoate is sourced from PubChem (CID 162826076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).