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

C61H70N4O13 — CID 163151018

IUPAC20-[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
SMILESCCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)CC1OOC(C(O)(Cc3ccc(O)c4ccc(O)cc34)C(O)C(O)C(O)CO)C#CCC3CCNC4C3CC3CC4C1(CC3C1CNC(=O)C13CCCCC3)O2
InChIInChI=1S/C61H70N4O13/c1-3-46-38-15-19-62-45(38)29-65(46)53-55-35(22-41-48(69)20-31(2)75-56(41)53)24-51-61(76-55)27-42(44-28-64-58(73)59(44)16-5-4-6-17-59)34-21-40-32(14-18-63-52(40)43(61)23-34)8-7-9-50(77-78-51)60(74,57(72)54(71)49(70)30-66)26-33-10-13-47(68)37-12-11-36(67)25-39(33)37/h10-13,15,19-20,22,25,29,32,34,40,42-44,49-52,54,57,62-63,66-68,70-72,74H,3-6,8,14,16-18,21,23-24,26-28,30H2,1-2H3,(H,64,73)
InChIKeyNIMIMMOLSNMSHD-UHFFFAOYSA-N
MW1067.25 g/mol
LogP5.65
Rot. Bonds10

About 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

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 (PubChem CID 163151018) has the molecular formula C61H70N4O13 and a molecular weight of 1067.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name20-[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
PubChem CID163151018
Molecular FormulaC61H70N4O13
Molecular Weight1067.25 g/mol
Exact Mass1066.49
IUPAC Name20-[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
SMILESCCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)CC1OOC(C(O)(Cc3ccc(O)c4ccc(O)cc34)C(O)C(O)C(O)CO)C#CCC3CCNC4C3CC3CC4C1(CC3C1CNC(=O)C13CCCCC3)O2
InChIInChI=1S/C61H70N4O13/c1-3-46-38-15-19-62-45(38)29-65(46)53-55-35(22-41-48(69)20-31(2)75-56(41)53)24-51-61(76-55)27-42(44-28-64-58(73)59(44)16-5-4-6-17-59)34-21-40-32(14-18-63-52(40)43(61)23-34)8-7-9-50(77-78-51)60(74,57(72)54(71)49(70)30-66)26-33-10-13-47(68)37-12-11-36(67)25-39(33)37/h10-13,15,19-20,22,25,29,32,34,40,42-44,49-52,54,57,62-63,66-68,70-72,74H,3-6,8,14,16-18,21,23-24,26-28,30H2,1-2H3,(H,64,73)
InChIKeyNIMIMMOLSNMSHD-UHFFFAOYSA-N
XLogP5.65
TPSA261.36 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001067.25
LogP ≤ 55.65
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c2cc[nH]c2cn1-c1c2c(cc3c(=O)cc(C)oc13)CC1OOC(C(O)(Cc3ccc(O)c4ccc(O)cc34)C(O)C(O)C(O)CO)C#CCC3CCNC4C3CC3CC4C1(CC3C1CNC(=O)C13CCCCC3)O2.
What is the InChIKey of 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?
The InChIKey is NIMIMMOLSNMSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H70N4O13/c1-3-46-38-15-19-62-45(38)29-65(46)53-55-35(22-41-48(69)20-31(2)75-56(41)53)24-51-61(76-55)27-42(44-28-64-58(73)59(44)16-5-4-6-17-59)34-21-40-32(14-18-63-52(40)43(61)23-34)8-7-9-50(77-78-51)60(74,57(72)54(71)49(70)30-66)26-33-10-13-47(68)37-12-11-36(67)25-39(33)37/h10-13,15,19-20,22,25,29,32,34,40,42-44,49-52,54,57,62-63,66-68,70-72,74H,3-6,8,14,16-18,21,23-24,26-28,30H2,1-2H3,(H,64,73).
What are the key properties of 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?
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 has a molecular weight of 1067.25 g/mol, XLogP of 5.65, 10 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163151018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).