N-(11-acetamido-17,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl)acetamide

C44H52N4O10 — CID 10533346

IUPACN-(11-acetamido-17,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl)acetamide
SMILESCCCOc1c2cc(NC(C)=O)cc1Cc1cc([N+](=O)[O-])cc(c1OCCC)Cc1cc([N+](=O)[O-])cc(c1OCCC)Cc1cc(NC(C)=O)cc(c1OCCC)C2
InChIInChI=1S/C44H52N4O10/c1-7-11-55-41-29-15-30-20-38(46-28(6)50)22-32(42(30)56-12-8-2)17-34-24-40(48(53)54)26-36(44(34)58-14-10-4)18-35-25-39(47(51)52)23-33(43(35)57-13-9-3)16-31(41)21-37(19-29)45-27(5)49/h19-26H,7-18H2,1-6H3,(H,45,49)(H,46,50)
InChIKeyABHRWNUKUHPYFX-UHFFFAOYSA-N
MW796.92 g/mol
LogP9.25
Rot. Bonds16

About N-(11-acetamido-17,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl)acetamide

N-(11-acetamido-17,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl)acetamide (PubChem CID 10533346) has the molecular formula C44H52N4O10 and a molecular weight of 796.92 g/mol. Its IUPAC name is N-(11-acetamido-17,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl)acetamide.

Molecular Properties

Compound NameN-(11-acetamido-17,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl)acetamide
PubChem CID10533346
Molecular FormulaC44H52N4O10
Molecular Weight796.92 g/mol
Exact Mass796.37
IUPAC NameN-(11-acetamido-17,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl)acetamide
SMILESCCCOc1c2cc(NC(C)=O)cc1Cc1cc([N+](=O)[O-])cc(c1OCCC)Cc1cc([N+](=O)[O-])cc(c1OCCC)Cc1cc(NC(C)=O)cc(c1OCCC)C2
InChIInChI=1S/C44H52N4O10/c1-7-11-55-41-29-15-30-20-38(46-28(6)50)22-32(42(30)56-12-8-2)17-34-24-40(48(53)54)26-36(44(34)58-14-10-4)18-35-25-39(47(51)52)23-33(43(35)57-13-9-3)16-31(41)21-37(19-29)45-27(5)49/h19-26H,7-18H2,1-6H3,(H,45,49)(H,46,50)
InChIKeyABHRWNUKUHPYFX-UHFFFAOYSA-N
XLogP9.25
TPSA181.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.92
LogP ≤ 59.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-(11-acetamido-17,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11,23-dinitro-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-5,17-diol
CID 11535184
3-[[26,27,28-tris(3-aminopropoxy)-5,11,17,23-tetranitro-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]propan-1-amine
CID 11479946
5-oxo-5-[[11,17,23-tris(butanoylamino)-25,26,27,28-tetrapropoxy-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]amino]pentanoic acid
CID 50915612
26,28-dibutoxy-5,17-ditert-butyl-11,23-dinitropentacyclo[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-25,27-diol
CID 10556943
6-amino-N-[11,17,23,29,35,41,47-heptakis(6-aminohexanoylamino)-49,50,51,52,53,54,55,56-octapropoxy-5-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]hexanamide
CID 102581862
[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
5,17-ditert-butyl-26,28-didecoxy-11,23-dinitropentacyclo[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-25,27-diol
CID 10819577
25,26,27,28-tetraethoxy-5,17-dinitropentacyclo[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
CID 10532005
4-N-[17-[[4-amino-6-[[(1S)-1-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-11,23-dinitro-25,26,27,28-tetrapropoxy-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]-2-N-[(1R)-1-phenylethyl]-1,3,5-triazine-2,4,6-triamine
CID 101045232
17-nitro-26,28-bis(phenylmethoxy)-25,27-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-5-carbaldehyde
CID 15444483
49,50,51,52,53,54,55,56-octapropoxynonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-5,11,17,23,29,35,41,47-octol
CID 101022351
25,26,27,28-tetrapropoxypentacyclo[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-tetracarbonyl fluoride
CID 102254254

Frequently Asked Questions

What is the IUPAC name of N-(11-acetamido-17,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl)acetamide?
The IUPAC name of N-(11-acetamido-17,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl)acetamide (CID 10533346) is N-(11-acetamido-17,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl)acetamide.
What is the SMILES notation for N-(11-acetamido-17,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl)acetamide?
The canonical SMILES for N-(11-acetamido-17,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl)acetamide is CCCOc1c2cc(NC(C)=O)cc1Cc1cc([N+](=O)[O-])cc(c1OCCC)Cc1cc([N+](=O)[O-])cc(c1OCCC)Cc1cc(NC(C)=O)cc(c1OCCC)C2.
What is the InChIKey of N-(11-acetamido-17,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl)acetamide?
The InChIKey is ABHRWNUKUHPYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N4O10/c1-7-11-55-41-29-15-30-20-38(46-28(6)50)22-32(42(30)56-12-8-2)17-34-24-40(48(53)54)26-36(44(34)58-14-10-4)18-35-25-39(47(51)52)23-33(43(35)57-13-9-3)16-31(41)21-37(19-29)45-27(5)49/h19-26H,7-18H2,1-6H3,(H,45,49)(H,46,50).
What are the key properties of N-(11-acetamido-17,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl)acetamide?
N-(11-acetamido-17,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl)acetamide has a molecular weight of 796.92 g/mol, XLogP of 9.25, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(11-acetamido-17,23-dinitro-25,26,27,28-tetrapropoxy-5-pentacyclo[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-dodecaenyl)acetamide is sourced from PubChem (CID 10533346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).