CID 163150649

C57H68N4O13 — CID 163150649

IUPAC—
SMILESCCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)(Cc1ccc(O)c3ccc(O)cc13)C(O)C(O)C(O)CO)C1(CC(C3CNC(=O)C3)C3CC4CCC5(CCCC5)NC4C1C3)O2
InChIInChI=1S/C57H68N4O13/c1-3-43-37-11-15-58-42(37)26-61(43)50-52-33(18-39-45(65)16-29(2)72-53(39)50)20-47(74-71-28-56(70,54(69)51(68)46(66)27-62)23-31-6-9-44(64)36-8-7-35(63)22-38(31)36)57(73-52)24-40(34-21-48(67)59-25-34)32-17-30-10-14-55(12-4-5-13-55)60-49(30)41(57)19-32/h6-9,11,15-16,18,22,26,30,32,34,40-41,46-47,49,51,54,58,60,62-64,66,68-70H,3-5,10,12-14,17,19-21,23-25,27-28H2,1-2H3,(H,59,67)
InChIKeyNFGXHIBELDYRQA-UHFFFAOYSA-N
MW1017.19 g/mol
LogP5.40
Rot. Bonds13

About CID 163150649

CID 163150649 (PubChem CID 163150649) has the molecular formula C57H68N4O13 and a molecular weight of 1017.19 g/mol.

Molecular Properties

Compound NameCID 163150649
PubChem CID163150649
Molecular FormulaC57H68N4O13
Molecular Weight1017.19 g/mol
Exact Mass1016.48
IUPAC Name—
SMILESCCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)(Cc1ccc(O)c3ccc(O)cc13)C(O)C(O)C(O)CO)C1(CC(C3CNC(=O)C3)C3CC4CCC5(CCCC5)NC4C1C3)O2
InChIInChI=1S/C57H68N4O13/c1-3-43-37-11-15-58-42(37)26-61(43)50-52-33(18-39-45(65)16-29(2)72-53(39)50)20-47(74-71-28-56(70,54(69)51(68)46(66)27-62)23-31-6-9-44(64)36-8-7-35(63)22-38(31)36)57(73-52)24-40(34-21-48(67)59-25-34)32-17-30-10-14-55(12-4-5-13-55)60-49(30)41(57)19-32/h6-9,11,15-16,18,22,26,30,32,34,40-41,46-47,49,51,54,58,60,62-64,66,68-70H,3-5,10,12-14,17,19-21,23-25,27-28H2,1-2H3,(H,59,67)
InChIKeyNFGXHIBELDYRQA-UHFFFAOYSA-N
XLogP5.40
TPSA261.36 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001017.19
LogP ≤ 55.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one
CID 163117605
20-[1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-7-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-10-methyl-2-(1-oxo-2-azaspiro[4.5]decan-4-yl)-5,9,18,19-tetraoxa-27-azaheptacyclo[22.6.2.04,17.04,29.06,15.08,13.028,32]dotriaconta-6,8(13),10,14-tetraen-21-yn-12-one
CID 163151018
(2R,3R)-2-cyclohexyl-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one
CID 163139715
(4R)-4-[(1'S,2S,3R,4'S)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-4'-(methylaminomethyl)-6-oxo-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one
CID 163130214
3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one
CID 163123410
4-[12-[1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-7-(methylamino)-20-oxo-13,14,23,27-tetraoxahexacyclo[13.12.0.01,6.02,9.017,26.019,24]heptacosa-4,8,17,19(24),21,25-hexaen-3-yl]pyrrolidin-2-one
CID 163128129
4-[7-(cyclohexylamino)-12-[1-(4,7-dihydroxynaphthalen-1-yl)-2,3,4,5,6-pentahydroxyhexan-2-yl]-25-(4-ethyl-1H-pyrrolo[2,3-c]pyrrol-5-yl)-22-methyl-20-oxo-13,14,23,27-tetraoxahexacyclo[13.12.0.01,6.02,9.017,26.019,24]heptacosa-4,8,17,19(24),21,25-hexaen-3-yl]pyrrolidin-2-one
CID 163176812
4-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]-2-azaspiro[4.4]nonan-1-one
CID 163120057
(4S)-4-[(1'S,2S,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one
CID 163127568
4-[10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-6-oxospiro[3,4-dihydropyrano[3,2-g]chromene-2,5'-cyclohex-2-ene]-1'-yl]pyrrolidin-2-one
CID 163127566
4-[2-[3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one
CID 163154699
(3R)-2,2,8-trimethyl-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one
CID 163168262

Frequently Asked Questions

What is the IUPAC name of CID 163150649?
The IUPAC name of CID 163150649 (CID 163150649) is not available.
What is the SMILES notation for CID 163150649?
The canonical SMILES for CID 163150649 is CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)(Cc1ccc(O)c3ccc(O)cc13)C(O)C(O)C(O)CO)C1(CC(C3CNC(=O)C3)C3CC4CCC5(CCCC5)NC4C1C3)O2.
What is the InChIKey of CID 163150649?
The InChIKey is NFGXHIBELDYRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H68N4O13/c1-3-43-37-11-15-58-42(37)26-61(43)50-52-33(18-39-45(65)16-29(2)72-53(39)50)20-47(74-71-28-56(70,54(69)51(68)46(66)27-62)23-31-6-9-44(64)36-8-7-35(63)22-38(31)36)57(73-52)24-40(34-21-48(67)59-25-34)32-17-30-10-14-55(12-4-5-13-55)60-49(30)41(57)19-32/h6-9,11,15-16,18,22,26,30,32,34,40-41,46-47,49,51,54,58,60,62-64,66,68-70H,3-5,10,12-14,17,19-21,23-25,27-28H2,1-2H3,(H,59,67).
What are the key properties of CID 163150649?
CID 163150649 has a molecular weight of 1017.19 g/mol, XLogP of 5.40, 13 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163150649 is sourced from PubChem (CID 163150649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).