CID 163145844

C52H69N3O8 — CID 163145844

IUPAC—
SMILESCC(O)CNCC1C2=C[C+](C(O)COc3cc(CCC4=C[C-](CO)C(CCCCCCC(N)CC5C=Cc6cc(CO)ccc6C5O)O4)ccc3O)N=C2C2C=CC13CCCC3C2
InChIInChI=1S/C52H69N3O8/c1-32(58)27-54-28-44-43-26-45(55-50(43)36-18-20-52(44)19-6-7-39(52)23-36)47(60)31-62-49-22-33(12-17-46(49)59)10-15-41-25-38(30-57)48(63-41)9-5-3-2-4-8-40(53)24-37-14-13-35-21-34(29-56)11-16-42(35)51(37)61/h11-14,16-18,20-22,25-26,32,36-37,39-40,44,47-48,51,54,56-61H,2-10,15,19,23-24,27-31,53H2,1H3
InChIKeyLNNMMKQJWSBQHQ-UHFFFAOYSA-N
MW864.14 g/mol
LogP6.72
Rot. Bonds22

About CID 163145844

CID 163145844 (PubChem CID 163145844) has the molecular formula C52H69N3O8 and a molecular weight of 864.14 g/mol.

Molecular Properties

Compound NameCID 163145844
PubChem CID163145844
Molecular FormulaC52H69N3O8
Molecular Weight864.14 g/mol
Exact Mass863.51
IUPAC Name—
SMILESCC(O)CNCC1C2=C[C+](C(O)COc3cc(CCC4=C[C-](CO)C(CCCCCCC(N)CC5C=Cc6cc(CO)ccc6C5O)O4)ccc3O)N=C2C2C=CC13CCCC3C2
InChIInChI=1S/C52H69N3O8/c1-32(58)27-54-28-44-43-26-45(55-50(43)36-18-20-52(44)19-6-7-39(52)23-36)47(60)31-62-49-22-33(12-17-46(49)59)10-15-41-25-38(30-57)48(63-41)9-5-3-2-4-8-40(53)24-37-14-13-35-21-34(29-56)11-16-42(35)51(37)61/h11-14,16-18,20-22,25-26,32,36-37,39-40,44,47-48,51,54,56-61H,2-10,15,19,23-24,27-31,53H2,1H3
InChIKeyLNNMMKQJWSBQHQ-UHFFFAOYSA-N
XLogP6.72
TPSA190.25 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500864.14
LogP ≤ 56.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 163178851
CID 163178851
(1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-3-id-2-yl]-2-aminooctyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol
CID 163180898
CID 163127905
CID 163127905
CID 163174835
CID 163174835
(1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-5-id-2-yl]-2-aminooctyl]-1,2-dihydronaphthalen-1-ol
CID 163124666
CID 163127903
CID 163127903
2-[2-amino-8-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]octyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol
CID 162976848
2-[2-amino-8-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]octyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol
CID 163180895
2-[2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-2-ylium-5,1'-cyclopentane]-2-yl]ethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-3-id-5-yl]ethyl]phenol
CID 163175314
4-[2-[2-(7-amino-10-hydroxydecyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenol
CID 163173485
4-[2-[2-[4-[3-amino-4-(2-hydroxyethyl)cyclohexyl]butyl]-3-(hydroxymethyl)-2H-furan-5-id-5-yl]ethyl]-2-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-2-ylium-2-yl]ethoxy]phenol
CID 163126176
4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[(2R)-2-[4-[(1R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol
CID 163145021

Frequently Asked Questions

What is the IUPAC name of CID 163145844?
The IUPAC name of CID 163145844 (CID 163145844) is not available.
What is the SMILES notation for CID 163145844?
The canonical SMILES for CID 163145844 is CC(O)CNCC1C2=C[C+](C(O)COc3cc(CCC4=C[C-](CO)C(CCCCCCC(N)CC5C=Cc6cc(CO)ccc6C5O)O4)ccc3O)N=C2C2C=CC13CCCC3C2.
What is the InChIKey of CID 163145844?
The InChIKey is LNNMMKQJWSBQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H69N3O8/c1-32(58)27-54-28-44-43-26-45(55-50(43)36-18-20-52(44)19-6-7-39(52)23-36)47(60)31-62-49-22-33(12-17-46(49)59)10-15-41-25-38(30-57)48(63-41)9-5-3-2-4-8-40(53)24-37-14-13-35-21-34(29-56)11-16-42(35)51(37)61/h11-14,16-18,20-22,25-26,32,36-37,39-40,44,47-48,51,54,56-61H,2-10,15,19,23-24,27-31,53H2,1H3.
What are the key properties of CID 163145844?
CID 163145844 has a molecular weight of 864.14 g/mol, XLogP of 6.72, 22 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163145844 is sourced from PubChem (CID 163145844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).