18,31,44,57-tetramethyl-3-propyl-2,18,31,35,40,44,48,53,57,61-decazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone

C61H90N10O11 — CID 58529209

IUPAC18,31,44,57-tetramethyl-3-propyl-2,18,31,35,40,44,48,53,57,61-decazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone
SMILESCCCC1Nc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCN(C)CCCCc2c(c(=O)c2=O)CCCCN(C)CCCCc2c(c(=O)c2=O)CCCCCC1=O
InChIInChI=1S/C61H90N10O11/c1-6-21-44-45(72)26-9-7-8-22-40-41(53(74)52(40)73)23-10-13-32-68(2)33-14-11-24-42-43(55(76)54(42)75)25-12-15-34-69(3)35-16-27-62-46-47(57(78)56(46)77)63-28-17-36-70(4)37-18-29-64-48-49(59(80)58(48)79)65-30-19-38-71(5)39-20-31-66-50-51(67-44)61(82)60(50)81/h44,62-67H,6-39H2,1-5H3
InChIKeyYFBMXJOPHOITOG-UHFFFAOYSA-N
MW1139.45 g/mol
LogP2.44
Rot. Bonds2

About 18,31,44,57-tetramethyl-3-propyl-2,18,31,35,40,44,48,53,57,61-decazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone

18,31,44,57-tetramethyl-3-propyl-2,18,31,35,40,44,48,53,57,61-decazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone (PubChem CID 58529209) has the molecular formula C61H90N10O11 and a molecular weight of 1139.45 g/mol. Its IUPAC name is 18,31,44,57-tetramethyl-3-propyl-2,18,31,35,40,44,48,53,57,61-decazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone.

Molecular Properties

Compound Name18,31,44,57-tetramethyl-3-propyl-2,18,31,35,40,44,48,53,57,61-decazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone
PubChem CID58529209
Molecular FormulaC61H90N10O11
Molecular Weight1139.45 g/mol
Exact Mass1138.68
IUPAC Name18,31,44,57-tetramethyl-3-propyl-2,18,31,35,40,44,48,53,57,61-decazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone
SMILESCCCC1Nc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCN(C)CCCCc2c(c(=O)c2=O)CCCCN(C)CCCCc2c(c(=O)c2=O)CCCCCC1=O
InChIInChI=1S/C61H90N10O11/c1-6-21-44-45(72)26-9-7-8-22-40-41(53(74)52(40)73)23-10-13-32-68(2)33-14-11-24-42-43(55(76)54(42)75)25-12-15-34-69(3)35-16-27-62-46-47(57(78)56(46)77)63-28-17-36-70(4)37-18-29-64-48-49(59(80)58(48)79)65-30-19-38-71(5)39-20-31-66-50-51(67-44)61(82)60(50)81/h44,62-67H,6-39H2,1-5H3
InChIKeyYFBMXJOPHOITOG-UHFFFAOYSA-N
XLogP2.44
TPSA272.91 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds2
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.45
LogP ≤ 52.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 18,31,44,57-tetramethyl-3-propyl-2,18,31,35,40,44,48,53,57,61-decazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone with MolForge

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Related Compounds

6,19,32,45,58,71,84,88-octamethyl-2,6,10,15,19,23,28,32,36,41,45,58,71,84,88,92-hexadecazaoctacyclo[91.2.0.011,14.024,27.037,40.050,53.063,66.076,79]pentanonaconta-1(93),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,94,95-tetradecone
CID 58529196
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CID 58529200
6,19,32,45,58,71,84-heptamethyl-2,6,10,15,19,23,28,32,36,41,45,49,54,58,62,67,71,75,80,84,88-henicosazaoctacyclo[87.2.0.011,14.024,27.037,40.050,53.063,66.076,79]hennonaconta-1(89),11(14),24(27),37(40),50(53),63(66),76(79)-heptaene-12,13,25,26,38,39,51,52,64,65,77,78,90,91-tetradecone
CID 71467249
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Frequently Asked Questions

What is the IUPAC name of 18,31,44,57-tetramethyl-3-propyl-2,18,31,35,40,44,48,53,57,61-decazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone?
The IUPAC name of 18,31,44,57-tetramethyl-3-propyl-2,18,31,35,40,44,48,53,57,61-decazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone (CID 58529209) is 18,31,44,57-tetramethyl-3-propyl-2,18,31,35,40,44,48,53,57,61-decazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone.
What is the SMILES notation for 18,31,44,57-tetramethyl-3-propyl-2,18,31,35,40,44,48,53,57,61-decazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone?
The canonical SMILES for 18,31,44,57-tetramethyl-3-propyl-2,18,31,35,40,44,48,53,57,61-decazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone is CCCC1Nc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCN(C)CCCNc2c(c(=O)c2=O)NCCCN(C)CCCCc2c(c(=O)c2=O)CCCCN(C)CCCCc2c(c(=O)c2=O)CCCCCC1=O.
What is the InChIKey of 18,31,44,57-tetramethyl-3-propyl-2,18,31,35,40,44,48,53,57,61-decazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone?
The InChIKey is YFBMXJOPHOITOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H90N10O11/c1-6-21-44-45(72)26-9-7-8-22-40-41(53(74)52(40)73)23-10-13-32-68(2)33-14-11-24-42-43(55(76)54(42)75)25-12-15-34-69(3)35-16-27-62-46-47(57(78)56(46)77)63-28-17-36-70(4)37-18-29-64-48-49(59(80)58(48)79)65-30-19-38-71(5)39-20-31-66-50-51(67-44)61(82)60(50)81/h44,62-67H,6-39H2,1-5H3.
What are the key properties of 18,31,44,57-tetramethyl-3-propyl-2,18,31,35,40,44,48,53,57,61-decazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone?
18,31,44,57-tetramethyl-3-propyl-2,18,31,35,40,44,48,53,57,61-decazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone has a molecular weight of 1139.45 g/mol, XLogP of 2.44, 2 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 18,31,44,57-tetramethyl-3-propyl-2,18,31,35,40,44,48,53,57,61-decazahexacyclo[60.2.0.010,13.023,26.036,39.049,52]tetrahexaconta-1(62),10(13),23(26),36(39),49(52)-pentaene-4,11,12,24,25,37,38,50,51,63,64-undecone is sourced from PubChem (CID 58529209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).