(2S,7S,18R,19S)-19-hydroxy-18-(2-hydroxy-5-methylphenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione

C31H28N2O4 — CID 71771003

IUPAC(2S,7S,18R,19S)-19-hydroxy-18-(2-hydroxy-5-methylphenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione
SMILESCc1ccc(O)c([C@@H]2C3=C(N[C@H]4CCCC[C@@H]4N4C(=O)c5ccccc5[C@@]24O)c2ccccc2C3=O)c1
InChIInChI=1S/C31H28N2O4/c1-17-14-15-25(34)21(16-17)27-26-28(18-8-2-3-9-19(18)29(26)35)32-23-12-6-7-13-24(23)33-30(36)20-10-4-5-11-22(20)31(27,33)37/h2-5,8-11,14-16,23-24,27,32,34,37H,6-7,12-13H2,1H3/t23-,24-,27+,31+/m0/s1
InChIKeyLMBONSBLNAQTML-NFCLTKQRSA-N
MW492.58 g/mol
LogP4.61
Rot. Bonds1

About (2S,7S,18R,19S)-19-hydroxy-18-(2-hydroxy-5-methylphenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione

(2S,7S,18R,19S)-19-hydroxy-18-(2-hydroxy-5-methylphenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione (PubChem CID 71771003) has the molecular formula C31H28N2O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is (2S,7S,18R,19S)-19-hydroxy-18-(2-hydroxy-5-methylphenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione.

Molecular Properties

Compound Name(2S,7S,18R,19S)-19-hydroxy-18-(2-hydroxy-5-methylphenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione
PubChem CID71771003
Molecular FormulaC31H28N2O4
Molecular Weight492.58 g/mol
Exact Mass492.20
IUPAC Name(2S,7S,18R,19S)-19-hydroxy-18-(2-hydroxy-5-methylphenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione
SMILESCc1ccc(O)c([C@@H]2C3=C(N[C@H]4CCCC[C@@H]4N4C(=O)c5ccccc5[C@@]24O)c2ccccc2C3=O)c1
InChIInChI=1S/C31H28N2O4/c1-17-14-15-25(34)21(16-17)27-26-28(18-8-2-3-9-19(18)29(26)35)32-23-12-6-7-13-24(23)33-30(36)20-10-4-5-11-22(20)31(27,33)37/h2-5,8-11,14-16,23-24,27,32,34,37H,6-7,12-13H2,1H3/t23-,24-,27+,31+/m0/s1
InChIKeyLMBONSBLNAQTML-NFCLTKQRSA-N
XLogP4.61
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,7S,18R,19S)-19-hydroxy-18-(2-hydroxy-5-methylphenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione with MolForge

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Related Compounds

19-hydroxy-18-(2-hydroxy-5-iodophenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione
CID 71769119
3-hydroxy-2-(2-hydroxy-5-methylphenyl)-13-methyl-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione
CID 71770881
3-hydroxy-2-(2-hydroxy-5-methoxyphenyl)-13-methyl-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione
CID 71770882
(2S,3R)-2-(5-chloro-2-hydroxy-4-methylphenyl)-3-hydroxy-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione
CID 102114608
(5aS,9aR)-4b-hydroxy-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one
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(2R,3S)-2-(3,5-dichloro-2-hydroxyphenyl)-3-hydroxy-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione
CID 102114609
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CID 790493
4b-(4-chlorophenyl)-5a,6,7,8,9,9a-hexahydro-5H-isoindolo[2,1-a]benzimidazol-11-one
CID 500403
(4R)-4-(2-hydroxy-5-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
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CID 2911337
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CID 869245

Frequently Asked Questions

What is the IUPAC name of (2S,7S,18R,19S)-19-hydroxy-18-(2-hydroxy-5-methylphenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione?
The IUPAC name of (2S,7S,18R,19S)-19-hydroxy-18-(2-hydroxy-5-methylphenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione (CID 71771003) is (2S,7S,18R,19S)-19-hydroxy-18-(2-hydroxy-5-methylphenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione.
What is the SMILES notation for (2S,7S,18R,19S)-19-hydroxy-18-(2-hydroxy-5-methylphenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione?
The canonical SMILES for (2S,7S,18R,19S)-19-hydroxy-18-(2-hydroxy-5-methylphenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione is Cc1ccc(O)c([C@@H]2C3=C(N[C@H]4CCCC[C@@H]4N4C(=O)c5ccccc5[C@@]24O)c2ccccc2C3=O)c1.
What is the InChIKey of (2S,7S,18R,19S)-19-hydroxy-18-(2-hydroxy-5-methylphenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione?
The InChIKey is LMBONSBLNAQTML-NFCLTKQRSA-N. The full InChI is InChI=1S/C31H28N2O4/c1-17-14-15-25(34)21(16-17)27-26-28(18-8-2-3-9-19(18)29(26)35)32-23-12-6-7-13-24(23)33-30(36)20-10-4-5-11-22(20)31(27,33)37/h2-5,8-11,14-16,23-24,27,32,34,37H,6-7,12-13H2,1H3/t23-,24-,27+,31+/m0/s1.
What are the key properties of (2S,7S,18R,19S)-19-hydroxy-18-(2-hydroxy-5-methylphenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione?
(2S,7S,18R,19S)-19-hydroxy-18-(2-hydroxy-5-methylphenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione has a molecular weight of 492.58 g/mol, XLogP of 4.61, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S,18R,19S)-19-hydroxy-18-(2-hydroxy-5-methylphenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione is sourced from PubChem (CID 71771003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).