methane;methyl (3R,8Z,14Z,18Z,21S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate

C49H68N4O5 — CID 171902200

IUPACmethane;methyl (3R,8Z,14Z,18Z,21S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate
SMILESC.C.C=Cc1c(C)/c2[nH]/c1=C\c1[nH]c(c(CC)c1C)/C=c1\[nH]c3c(c1C)C(=O)[C@H](C(=O)OC)C=3C1=C(CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC)[C@H](C)C(/C=2)N1
InChIInChI=1S/C47H60N4O5.2CH4/c1-11-15-25(4)16-14-17-26(5)20-21-56-40(52)19-18-33-29(8)36-22-34-27(6)31(12-2)38(48-34)23-35-28(7)32(13-3)39(49-35)24-37-30(9)41-45(51-37)42(44(33)50-36)43(46(41)53)47(54)55-10;;/h12,20,22-25,29,36,43,48-51H,2,11,13-19,21H2,1,3-10H3;2*1H4/b26-20+,34-22-,37-24-,38-23-;;/t25-,29+,36?,43-;;/m1../s1
InChIKeyPOZAOWGFOOVFSK-FUTXXITBSA-N
MW793.11 g/mol
LogP7.40
Rot. Bonds14

About methane;methyl (3R,8Z,14Z,18Z,21S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate

methane;methyl (3R,8Z,14Z,18Z,21S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate (PubChem CID 171902200) has the molecular formula C49H68N4O5 and a molecular weight of 793.11 g/mol. Its IUPAC name is methane;methyl (3R,8Z,14Z,18Z,21S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate.

Molecular Properties

Compound Namemethane;methyl (3R,8Z,14Z,18Z,21S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate
PubChem CID171902200
Molecular FormulaC49H68N4O5
Molecular Weight793.11 g/mol
Exact Mass792.52
IUPAC Namemethane;methyl (3R,8Z,14Z,18Z,21S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate
SMILESC.C.C=Cc1c(C)/c2[nH]/c1=C\c1[nH]c(c(CC)c1C)/C=c1\[nH]c3c(c1C)C(=O)[C@H](C(=O)OC)C=3C1=C(CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC)[C@H](C)C(/C=2)N1
InChIInChI=1S/C47H60N4O5.2CH4/c1-11-15-25(4)16-14-17-26(5)20-21-56-40(52)19-18-33-29(8)36-22-34-27(6)31(12-2)38(48-34)23-35-28(7)32(13-3)39(49-35)24-37-30(9)41-45(51-37)42(44(33)50-36)43(46(41)53)47(54)55-10;;/h12,20,22-25,29,36,43,48-51H,2,11,13-19,21H2,1,3-10H3;2*1H4/b26-20+,34-22-,37-24-,38-23-;;/t25-,29+,36?,43-;;/m1../s1
InChIKeyPOZAOWGFOOVFSK-FUTXXITBSA-N
XLogP7.40
TPSA129.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.11
LogP ≤ 57.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methane;methyl (3R,8Z,14Z,18Z,21S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methane;methyl (3R,8Z,14Z,18Z,21S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate?
The IUPAC name of methane;methyl (3R,8Z,14Z,18Z,21S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate (CID 171902200) is methane;methyl (3R,8Z,14Z,18Z,21S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate.
What is the SMILES notation for methane;methyl (3R,8Z,14Z,18Z,21S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate?
The canonical SMILES for methane;methyl (3R,8Z,14Z,18Z,21S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate is C.C.C=Cc1c(C)/c2[nH]/c1=C\c1[nH]c(c(CC)c1C)/C=c1\[nH]c3c(c1C)C(=O)[C@H](C(=O)OC)C=3C1=C(CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC)[C@H](C)C(/C=2)N1.
What is the InChIKey of methane;methyl (3R,8Z,14Z,18Z,21S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate?
The InChIKey is POZAOWGFOOVFSK-FUTXXITBSA-N. The full InChI is InChI=1S/C47H60N4O5.2CH4/c1-11-15-25(4)16-14-17-26(5)20-21-56-40(52)19-18-33-29(8)36-22-34-27(6)31(12-2)38(48-34)23-35-28(7)32(13-3)39(49-35)24-37-30(9)41-45(51-37)42(44(33)50-36)43(46(41)53)47(54)55-10;;/h12,20,22-25,29,36,43,48-51H,2,11,13-19,21H2,1,3-10H3;2*1H4/b26-20+,34-22-,37-24-,38-23-;;/t25-,29+,36?,43-;;/m1../s1.
What are the key properties of methane;methyl (3R,8Z,14Z,18Z,21S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate?
methane;methyl (3R,8Z,14Z,18Z,21S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate has a molecular weight of 793.11 g/mol, XLogP of 7.40, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl (3R,8Z,14Z,18Z,21S)-22-[3-[(E,7R)-3,7-dimethyldec-2-enoxy]-3-oxopropyl]-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),8,10,12,14,16,18-nonaene-3-carboxylate is sourced from PubChem (CID 171902200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).