N-[(1S,7R,9R,11S,14R,24R,35R,37S)-5,20-dimethoxy-9,16,26,37-tetramethyl-12,13-dimethylidene-31-pentadecacyclo[22.14.1.17,18.111,14.128,35.02,23.04,21.06,19.08,17.09,16.010,15.025,38.026,37.027,36.029,34]dotetraconta-2(23),3,5,19,21,29(34),30,32-octaenyl]acetamide

C52H55NO3 — CID 137323156

IUPACN-[(1S,7R,9R,11S,14R,24R,35R,37S)-5,20-dimethoxy-9,16,26,37-tetramethyl-12,13-dimethylidene-31-pentadecacyclo[22.14.1.17,18.111,14.128,35.02,23.04,21.06,19.08,17.09,16.010,15.025,38.026,37.027,36.029,34]dotetraconta-2(23),3,5,19,21,29(34),30,32-octaenyl]acetamide
SMILESC=C1C(=C)[C@@H]2CC1C1C2C2(C)C3C4C[C@@H](c5c4c(OC)c4cc6c(cc4c5OC)C4C[C@@H]6C5C4[C@]4(C)C6C(C7C[C@H]6c6ccc(NC(C)=O)cc67)C54C)C3[C@@]12C
InChIInChI=1S/C52H55NO3/c1-19-20(2)25-13-24(19)39-40(25)50(5)46-36-18-35(45(46)49(39,50)4)37-38(36)48(56-9)34-15-28-27(14-33(34)47(37)55-8)31-17-32(28)44-43(31)51(6)41-29-16-30(42(41)52(44,51)7)26-12-22(53-21(3)54)10-11-23(26)29/h10-12,14-15,24-25,29-32,35-36,39-46H,1-2,13,16-18H2,3-9H3,(H,53,54)/t24?,25-,29-,30?,31?,32-,35-,36?,39?,40?,41?,42?,43?,44?,45?,46?,49+,50?,51-,52?/m0/s1
InChIKeyCTKIUPQLGUQCDN-LDXZAMBTSA-N
MW742.02 g/mol
LogP11.04
Rot. Bonds3

About N-[(1S,7R,9R,11S,14R,24R,35R,37S)-5,20-dimethoxy-9,16,26,37-tetramethyl-12,13-dimethylidene-31-pentadecacyclo[22.14.1.17,18.111,14.128,35.02,23.04,21.06,19.08,17.09,16.010,15.025,38.026,37.027,36.029,34]dotetraconta-2(23),3,5,19,21,29(34),30,32-octaenyl]acetamide

N-[(1S,7R,9R,11S,14R,24R,35R,37S)-5,20-dimethoxy-9,16,26,37-tetramethyl-12,13-dimethylidene-31-pentadecacyclo[22.14.1.17,18.111,14.128,35.02,23.04,21.06,19.08,17.09,16.010,15.025,38.026,37.027,36.029,34]dotetraconta-2(23),3,5,19,21,29(34),30,32-octaenyl]acetamide (PubChem CID 137323156) has the molecular formula C52H55NO3 and a molecular weight of 742.02 g/mol. Its IUPAC name is N-[(1S,7R,9R,11S,14R,24R,35R,37S)-5,20-dimethoxy-9,16,26,37-tetramethyl-12,13-dimethylidene-31-pentadecacyclo[22.14.1.17,18.111,14.128,35.02,23.04,21.06,19.08,17.09,16.010,15.025,38.026,37.027,36.029,34]dotetraconta-2(23),3,5,19,21,29(34),30,32-octaenyl]acetamide.

Molecular Properties

Compound NameN-[(1S,7R,9R,11S,14R,24R,35R,37S)-5,20-dimethoxy-9,16,26,37-tetramethyl-12,13-dimethylidene-31-pentadecacyclo[22.14.1.17,18.111,14.128,35.02,23.04,21.06,19.08,17.09,16.010,15.025,38.026,37.027,36.029,34]dotetraconta-2(23),3,5,19,21,29(34),30,32-octaenyl]acetamide
PubChem CID137323156
Molecular FormulaC52H55NO3
Molecular Weight742.02 g/mol
Exact Mass741.42
IUPAC NameN-[(1S,7R,9R,11S,14R,24R,35R,37S)-5,20-dimethoxy-9,16,26,37-tetramethyl-12,13-dimethylidene-31-pentadecacyclo[22.14.1.17,18.111,14.128,35.02,23.04,21.06,19.08,17.09,16.010,15.025,38.026,37.027,36.029,34]dotetraconta-2(23),3,5,19,21,29(34),30,32-octaenyl]acetamide
SMILESC=C1C(=C)[C@@H]2CC1C1C2C2(C)C3C4C[C@@H](c5c4c(OC)c4cc6c(cc4c5OC)C4C[C@@H]6C5C4[C@]4(C)C6C(C7C[C@H]6c6ccc(NC(C)=O)cc67)C54C)C3[C@@]12C
InChIInChI=1S/C52H55NO3/c1-19-20(2)25-13-24(19)39-40(25)50(5)46-36-18-35(45(46)49(39,50)4)37-38(36)48(56-9)34-15-28-27(14-33(34)47(37)55-8)31-17-32(28)44-43(31)51(6)41-29-16-30(42(41)52(44,51)7)26-12-22(53-21(3)54)10-11-23(26)29/h10-12,14-15,24-25,29-32,35-36,39-46H,1-2,13,16-18H2,3-9H3,(H,53,54)/t24?,25-,29-,30?,31?,32-,35-,36?,39?,40?,41?,42?,43?,44?,45?,46?,49+,50?,51-,52?/m0/s1
InChIKeyCTKIUPQLGUQCDN-LDXZAMBTSA-N
XLogP11.04
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.02
LogP ≤ 511.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cycloheptane_1', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_2', 'substructure': 'N/A'}

Analyze N-[(1S,7R,9R,11S,14R,24R,35R,37S)-5,20-dimethoxy-9,16,26,37-tetramethyl-12,13-dimethylidene-31-pentadecacyclo[22.14.1.17,18.111,14.128,35.02,23.04,21.06,19.08,17.09,16.010,15.025,38.026,37.027,36.029,34]dotetraconta-2(23),3,5,19,21,29(34),30,32-octaenyl]acetamide with MolForge

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Related Compounds

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(6-acetamido-3,3-dimethyl-1,2-dihydroinden-1-yl) acetate
CID 139847394
N-[4-(1,3-dioxolan-2-yl)-3-(2-hydroxyethyl)phenyl]acetamide
CID 158382939
N-(11-oxatricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraen-4-yl)acetamide
CID 171129746
N-[(1R)-1-amino-2,3-dihydro-1H-inden-5-yl]acetamide
CID 55277889
N-[4-(1,3-dioxolan-2-yl)-3-methylphenyl]acetamide
CID 163853434
N-(3-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1320377
3-(5-acetamido-2-methoxyanilino)propanoic acid
CID 54299266
N-(4-ethyl-3,4-dihydro-2H-chromen-7-yl)acetamide
CID 22218129
(E)-N-(4-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6212261
N-[(1aR,7bS)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]acetamide
CID 129383167

Frequently Asked Questions

What is the IUPAC name of N-[(1S,7R,9R,11S,14R,24R,35R,37S)-5,20-dimethoxy-9,16,26,37-tetramethyl-12,13-dimethylidene-31-pentadecacyclo[22.14.1.17,18.111,14.128,35.02,23.04,21.06,19.08,17.09,16.010,15.025,38.026,37.027,36.029,34]dotetraconta-2(23),3,5,19,21,29(34),30,32-octaenyl]acetamide?
The IUPAC name of N-[(1S,7R,9R,11S,14R,24R,35R,37S)-5,20-dimethoxy-9,16,26,37-tetramethyl-12,13-dimethylidene-31-pentadecacyclo[22.14.1.17,18.111,14.128,35.02,23.04,21.06,19.08,17.09,16.010,15.025,38.026,37.027,36.029,34]dotetraconta-2(23),3,5,19,21,29(34),30,32-octaenyl]acetamide (CID 137323156) is N-[(1S,7R,9R,11S,14R,24R,35R,37S)-5,20-dimethoxy-9,16,26,37-tetramethyl-12,13-dimethylidene-31-pentadecacyclo[22.14.1.17,18.111,14.128,35.02,23.04,21.06,19.08,17.09,16.010,15.025,38.026,37.027,36.029,34]dotetraconta-2(23),3,5,19,21,29(34),30,32-octaenyl]acetamide.
What is the SMILES notation for N-[(1S,7R,9R,11S,14R,24R,35R,37S)-5,20-dimethoxy-9,16,26,37-tetramethyl-12,13-dimethylidene-31-pentadecacyclo[22.14.1.17,18.111,14.128,35.02,23.04,21.06,19.08,17.09,16.010,15.025,38.026,37.027,36.029,34]dotetraconta-2(23),3,5,19,21,29(34),30,32-octaenyl]acetamide?
The canonical SMILES for N-[(1S,7R,9R,11S,14R,24R,35R,37S)-5,20-dimethoxy-9,16,26,37-tetramethyl-12,13-dimethylidene-31-pentadecacyclo[22.14.1.17,18.111,14.128,35.02,23.04,21.06,19.08,17.09,16.010,15.025,38.026,37.027,36.029,34]dotetraconta-2(23),3,5,19,21,29(34),30,32-octaenyl]acetamide is C=C1C(=C)[C@@H]2CC1C1C2C2(C)C3C4C[C@@H](c5c4c(OC)c4cc6c(cc4c5OC)C4C[C@@H]6C5C4[C@]4(C)C6C(C7C[C@H]6c6ccc(NC(C)=O)cc67)C54C)C3[C@@]12C.
What is the InChIKey of N-[(1S,7R,9R,11S,14R,24R,35R,37S)-5,20-dimethoxy-9,16,26,37-tetramethyl-12,13-dimethylidene-31-pentadecacyclo[22.14.1.17,18.111,14.128,35.02,23.04,21.06,19.08,17.09,16.010,15.025,38.026,37.027,36.029,34]dotetraconta-2(23),3,5,19,21,29(34),30,32-octaenyl]acetamide?
The InChIKey is CTKIUPQLGUQCDN-LDXZAMBTSA-N. The full InChI is InChI=1S/C52H55NO3/c1-19-20(2)25-13-24(19)39-40(25)50(5)46-36-18-35(45(46)49(39,50)4)37-38(36)48(56-9)34-15-28-27(14-33(34)47(37)55-8)31-17-32(28)44-43(31)51(6)41-29-16-30(42(41)52(44,51)7)26-12-22(53-21(3)54)10-11-23(26)29/h10-12,14-15,24-25,29-32,35-36,39-46H,1-2,13,16-18H2,3-9H3,(H,53,54)/t24?,25-,29-,30?,31?,32-,35-,36?,39?,40?,41?,42?,43?,44?,45?,46?,49+,50?,51-,52?/m0/s1.
What are the key properties of N-[(1S,7R,9R,11S,14R,24R,35R,37S)-5,20-dimethoxy-9,16,26,37-tetramethyl-12,13-dimethylidene-31-pentadecacyclo[22.14.1.17,18.111,14.128,35.02,23.04,21.06,19.08,17.09,16.010,15.025,38.026,37.027,36.029,34]dotetraconta-2(23),3,5,19,21,29(34),30,32-octaenyl]acetamide?
N-[(1S,7R,9R,11S,14R,24R,35R,37S)-5,20-dimethoxy-9,16,26,37-tetramethyl-12,13-dimethylidene-31-pentadecacyclo[22.14.1.17,18.111,14.128,35.02,23.04,21.06,19.08,17.09,16.010,15.025,38.026,37.027,36.029,34]dotetraconta-2(23),3,5,19,21,29(34),30,32-octaenyl]acetamide has a molecular weight of 742.02 g/mol, XLogP of 11.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,7R,9R,11S,14R,24R,35R,37S)-5,20-dimethoxy-9,16,26,37-tetramethyl-12,13-dimethylidene-31-pentadecacyclo[22.14.1.17,18.111,14.128,35.02,23.04,21.06,19.08,17.09,16.010,15.025,38.026,37.027,36.029,34]dotetraconta-2(23),3,5,19,21,29(34),30,32-octaenyl]acetamide is sourced from PubChem (CID 137323156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).