25-methoxy-26,27,28-tripentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17,23-tetramine

C44H60N4O4 — CID 24814575

IUPAC25-methoxy-26,27,28-tripentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17,23-tetramine
SMILESCCCCCOc1c2cc(N)cc1Cc1cc(N)cc(c1OCCCCC)Cc1cc(N)cc(c1OCCCCC)Cc1cc(N)cc(c1OC)C2
InChIInChI=1S/C44H60N4O4/c1-5-8-11-14-50-42-31-17-29-21-37(45)22-30(41(29)49-4)18-32-24-39(47)26-34(43(32)51-15-12-9-6-2)20-36-28-40(48)27-35(19-33(42)25-38(46)23-31)44(36)52-16-13-10-7-3/h21-28H,5-20,45-48H2,1-4H3
InChIKeySVNHROPJYKJBLM-UHFFFAOYSA-N
MW708.99 g/mol
LogP9.41
Rot. Bonds16

About 25-methoxy-26,27,28-tripentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17,23-tetramine

25-methoxy-26,27,28-tripentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17,23-tetramine (PubChem CID 24814575) has the molecular formula C44H60N4O4 and a molecular weight of 708.99 g/mol. Its IUPAC name is 25-methoxy-26,27,28-tripentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17,23-tetramine.

Molecular Properties

Compound Name25-methoxy-26,27,28-tripentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17,23-tetramine
PubChem CID24814575
Molecular FormulaC44H60N4O4
Molecular Weight708.99 g/mol
Exact Mass708.46
IUPAC Name25-methoxy-26,27,28-tripentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17,23-tetramine
SMILESCCCCCOc1c2cc(N)cc1Cc1cc(N)cc(c1OCCCCC)Cc1cc(N)cc(c1OCCCCC)Cc1cc(N)cc(c1OC)C2
InChIInChI=1S/C44H60N4O4/c1-5-8-11-14-50-42-31-17-29-21-37(45)22-30(41(29)49-4)18-32-24-39(47)26-34(43(32)51-15-12-9-6-2)20-36-28-40(48)27-35(19-33(42)25-38(46)23-31)44(36)52-16-13-10-7-3/h21-28H,5-20,45-48H2,1-4H3
InChIKeySVNHROPJYKJBLM-UHFFFAOYSA-N
XLogP9.41
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.99
LogP ≤ 59.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 25-methoxy-26,27,28-tripentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17,23-tetramine with MolForge

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Related Compounds

N-(17-acetamido-11,23-diamino-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)acetamide
CID 102404823
31,32,33,34,35-pentakis(4-methylpentoxy)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene-5,11,17,23,29-pentamine
CID 134982389
tert-butyl N-(11,17,23-triamino-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)carbamate
CID 10605629
1-(11,17,23,29,35-pentaacetyl-37,38,39,40,41,42-hexahexoxy-5-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl)ethanone
CID 102592322
25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbaldehyde
CID 11498767
2-[11,17,23-tris(diaminomethylideneamino)-25,26,27,28-tetrahexoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]guanidine
CID 101429584
2-[(5,11,17,23-tetraamino-26,27,28-tripropoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl)oxy]ethyl acetate
CID 102051802
5,11,17,23-tetrakis[4-(4-methylphenyl)phenyl]-25,26,27,28-tetra(nonoxy)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 101413618
[11,17,23-tris(carbamoylamino)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]urea
CID 101248169
5-N,5-N,11-N,11-N,17-N,17-N,23-N,23-N-octamethyl-25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbothioamide
CID 15652043
N-octyl-2-[[5,11,17,23-tetraamino-26,27,28-tris[2-(octylamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide
CID 101076000
17,23-diamino-5,11-ditert-butyl-27,28-dipropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26-diol
CID 121199159

Frequently Asked Questions

What is the IUPAC name of 25-methoxy-26,27,28-tripentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17,23-tetramine?
The IUPAC name of 25-methoxy-26,27,28-tripentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17,23-tetramine (CID 24814575) is 25-methoxy-26,27,28-tripentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17,23-tetramine.
What is the SMILES notation for 25-methoxy-26,27,28-tripentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17,23-tetramine?
The canonical SMILES for 25-methoxy-26,27,28-tripentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17,23-tetramine is CCCCCOc1c2cc(N)cc1Cc1cc(N)cc(c1OCCCCC)Cc1cc(N)cc(c1OCCCCC)Cc1cc(N)cc(c1OC)C2.
What is the InChIKey of 25-methoxy-26,27,28-tripentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17,23-tetramine?
The InChIKey is SVNHROPJYKJBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N4O4/c1-5-8-11-14-50-42-31-17-29-21-37(45)22-30(41(29)49-4)18-32-24-39(47)26-34(43(32)51-15-12-9-6-2)20-36-28-40(48)27-35(19-33(42)25-38(46)23-31)44(36)52-16-13-10-7-3/h21-28H,5-20,45-48H2,1-4H3.
What are the key properties of 25-methoxy-26,27,28-tripentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17,23-tetramine?
25-methoxy-26,27,28-tripentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17,23-tetramine has a molecular weight of 708.99 g/mol, XLogP of 9.41, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 25-methoxy-26,27,28-tripentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17,23-tetramine is sourced from PubChem (CID 24814575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).