[5,9,10,15,16,20,21-heptakis[[(2S)-2-heptoxypropanoyl]oxy]-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaenyl] (2S)-2-heptoxypropanoate

C104H158O24 — CID 177474993

IUPAC[5,9,10,15,16,20,21-heptakis[[(2S)-2-heptoxypropanoyl]oxy]-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaenyl] (2S)-2-heptoxypropanoate
SMILESCCCCCCCO[C@@H](C)C(=O)Oc1cc2c(cc1OC(=O)[C@H](C)OCCCCCCC)c1c(OC(=O)[C@H](C)OCCCCCCC)c(OC(=O)[C@H](C)OCCCCCCC)cc3c4cc(OC(=O)[C@H](C)OCCCCCCC)c(OC(=O)[C@H](C)OCCCCCCC)cc4c4c(OC(=O)[C@H](C)OCCCCCCC)c(OC(=O)[C@H](C)OCCCCCCC)cc2c4c31
InChIInChI=1S/C104H158O24/c1-17-25-33-41-49-57-113-71(9)97(105)121-85-65-79-81-69-89(125-101(109)75(13)117-61-53-45-37-29-21-5)96(128-104(112)78(16)120-64-56-48-40-32-24-8)94-84-68-88(124-100(108)74(12)116-60-52-44-36-28-20-4)86(122-98(106)72(10)114-58-50-42-34-26-18-2)66-80(84)82-70-90(126-102(110)76(14)118-62-54-46-38-30-22-6)95(127-103(111)77(15)119-63-55-47-39-31-23-7)93(92(82)91(81)94)83(79)67-87(85)123-99(107)73(11)115-59-51-43-35-27-19-3/h65-78H,17-64H2,1-16H3/t71-,72-,73-,74-,75-,76-,77-,78-/m0/s1
InChIKeyRLXOXOYCFORTHC-AOFGEQKQSA-N
MW1792.38 g/mol
LogP25.14
Rot. Bonds72

About [5,9,10,15,16,20,21-heptakis[[(2S)-2-heptoxypropanoyl]oxy]-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaenyl] (2S)-2-heptoxypropanoate

[5,9,10,15,16,20,21-heptakis[[(2S)-2-heptoxypropanoyl]oxy]-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaenyl] (2S)-2-heptoxypropanoate (PubChem CID 177474993) has the molecular formula C104H158O24 and a molecular weight of 1792.38 g/mol. Its IUPAC name is [5,9,10,15,16,20,21-heptakis[[(2S)-2-heptoxypropanoyl]oxy]-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaenyl] (2S)-2-heptoxypropanoate.

Molecular Properties

Compound Name[5,9,10,15,16,20,21-heptakis[[(2S)-2-heptoxypropanoyl]oxy]-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaenyl] (2S)-2-heptoxypropanoate
PubChem CID177474993
Molecular FormulaC104H158O24
Molecular Weight1792.38 g/mol
Exact Mass1791.11
IUPAC Name[5,9,10,15,16,20,21-heptakis[[(2S)-2-heptoxypropanoyl]oxy]-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaenyl] (2S)-2-heptoxypropanoate
SMILESCCCCCCCO[C@@H](C)C(=O)Oc1cc2c(cc1OC(=O)[C@H](C)OCCCCCCC)c1c(OC(=O)[C@H](C)OCCCCCCC)c(OC(=O)[C@H](C)OCCCCCCC)cc3c4cc(OC(=O)[C@H](C)OCCCCCCC)c(OC(=O)[C@H](C)OCCCCCCC)cc4c4c(OC(=O)[C@H](C)OCCCCCCC)c(OC(=O)[C@H](C)OCCCCCCC)cc2c4c31
InChIInChI=1S/C104H158O24/c1-17-25-33-41-49-57-113-71(9)97(105)121-85-65-79-81-69-89(125-101(109)75(13)117-61-53-45-37-29-21-5)96(128-104(112)78(16)120-64-56-48-40-32-24-8)94-84-68-88(124-100(108)74(12)116-60-52-44-36-28-20-4)86(122-98(106)72(10)114-58-50-42-34-26-18-2)66-80(84)82-70-90(126-102(110)76(14)118-62-54-46-38-30-22-6)95(127-103(111)77(15)119-63-55-47-39-31-23-7)93(92(82)91(81)94)83(79)67-87(85)123-99(107)73(11)115-59-51-43-35-27-19-3/h65-78H,17-64H2,1-16H3/t71-,72-,73-,74-,75-,76-,77-,78-/m0/s1
InChIKeyRLXOXOYCFORTHC-AOFGEQKQSA-N
XLogP25.14
TPSA284.24 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds72
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001792.38
LogP ≤ 525.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [5,9,10,15,16,20,21-heptakis[[(2S)-2-heptoxypropanoyl]oxy]-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaenyl] (2S)-2-heptoxypropanoate with MolForge

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Related Compounds

ethyl 2-nonoxypropanoate
CID 88680880
methyl (2S)-2-hexoxypropanoate
CID 103337819
methyl 2-dodecoxypropanoate
CID 86244254
bis(3,6,7,10,11-pentapentoxytriphenylen-2-yl) dodecanedioate
CID 100981961
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
(4-octoxyphenyl) 4-[4-(2-decoxypropanoyloxy)benzoyl]oxy-3-methoxybenzoate
CID 102036430
2-pentoxypropanamide
CID 62900296
tert-butyl 2-heptoxypropanoate
CID 66337184
2-heptoxy-1-(4-methoxyphenyl)propan-1-one
CID 43800113
[4-(2-methyloctanoyl)phenyl] 4-[4-(2-octoxypropanoyloxy)phenyl]benzoate
CID 101100656

Frequently Asked Questions

What is the IUPAC name of [5,9,10,15,16,20,21-heptakis[[(2S)-2-heptoxypropanoyl]oxy]-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaenyl] (2S)-2-heptoxypropanoate?
The IUPAC name of [5,9,10,15,16,20,21-heptakis[[(2S)-2-heptoxypropanoyl]oxy]-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaenyl] (2S)-2-heptoxypropanoate (CID 177474993) is [5,9,10,15,16,20,21-heptakis[[(2S)-2-heptoxypropanoyl]oxy]-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaenyl] (2S)-2-heptoxypropanoate.
What is the SMILES notation for [5,9,10,15,16,20,21-heptakis[[(2S)-2-heptoxypropanoyl]oxy]-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaenyl] (2S)-2-heptoxypropanoate?
The canonical SMILES for [5,9,10,15,16,20,21-heptakis[[(2S)-2-heptoxypropanoyl]oxy]-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaenyl] (2S)-2-heptoxypropanoate is CCCCCCCO[C@@H](C)C(=O)Oc1cc2c(cc1OC(=O)[C@H](C)OCCCCCCC)c1c(OC(=O)[C@H](C)OCCCCCCC)c(OC(=O)[C@H](C)OCCCCCCC)cc3c4cc(OC(=O)[C@H](C)OCCCCCCC)c(OC(=O)[C@H](C)OCCCCCCC)cc4c4c(OC(=O)[C@H](C)OCCCCCCC)c(OC(=O)[C@H](C)OCCCCCCC)cc2c4c31.
What is the InChIKey of [5,9,10,15,16,20,21-heptakis[[(2S)-2-heptoxypropanoyl]oxy]-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaenyl] (2S)-2-heptoxypropanoate?
The InChIKey is RLXOXOYCFORTHC-AOFGEQKQSA-N. The full InChI is InChI=1S/C104H158O24/c1-17-25-33-41-49-57-113-71(9)97(105)121-85-65-79-81-69-89(125-101(109)75(13)117-61-53-45-37-29-21-5)96(128-104(112)78(16)120-64-56-48-40-32-24-8)94-84-68-88(124-100(108)74(12)116-60-52-44-36-28-20-4)86(122-98(106)72(10)114-58-50-42-34-26-18-2)66-80(84)82-70-90(126-102(110)76(14)118-62-54-46-38-30-22-6)95(127-103(111)77(15)119-63-55-47-39-31-23-7)93(92(82)91(81)94)83(79)67-87(85)123-99(107)73(11)115-59-51-43-35-27-19-3/h65-78H,17-64H2,1-16H3/t71-,72-,73-,74-,75-,76-,77-,78-/m0/s1.
What are the key properties of [5,9,10,15,16,20,21-heptakis[[(2S)-2-heptoxypropanoyl]oxy]-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaenyl] (2S)-2-heptoxypropanoate?
[5,9,10,15,16,20,21-heptakis[[(2S)-2-heptoxypropanoyl]oxy]-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaenyl] (2S)-2-heptoxypropanoate has a molecular weight of 1792.38 g/mol, XLogP of 25.14, 72 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [5,9,10,15,16,20,21-heptakis[[(2S)-2-heptoxypropanoyl]oxy]-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaenyl] (2S)-2-heptoxypropanoate is sourced from PubChem (CID 177474993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).