methyl (11R,12R,21S,22S)-16-acetyl-22-[3-[[(4S)-4-(dimethylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-3-oxopropyl]-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate

C46H60N6O7 — CID 129154444

IUPACmethyl (11R,12R,21S,22S)-16-acetyl-22-[3-[[(4S)-4-(dimethylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-3-oxopropyl]-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate
SMILESCC[C@H]1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)NCCC[C@@H](C(=O)OC(C)(C)C)N(C)C
InChIInChI=1S/C46H60N6O7/c1-13-27-22(2)29-21-34-37(26(6)53)24(4)31(49-34)19-30-23(3)28(16-17-36(54)47-18-14-15-35(52(10)11)44(56)59-46(7,8)9)41(50-30)39-40(45(57)58-12)43(55)38-25(5)32(51-42(38)39)20-33(27)48-29/h19-23,27-28,35,40,49,51H,13-18H2,1-12H3,(H,47,54)/b29-21-,30-19-,31-19-,32-20-,33-20-,34-21-,41-39-/t22-,23+,27-,28+,35+,40?/m1/s1
InChIKeyXOKRNGAEKXXJFL-GKCZWRDOSA-N
MW809.02 g/mol
LogP7.72
Rot. Bonds12

About methyl (11R,12R,21S,22S)-16-acetyl-22-[3-[[(4S)-4-(dimethylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-3-oxopropyl]-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate

methyl (11R,12R,21S,22S)-16-acetyl-22-[3-[[(4S)-4-(dimethylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-3-oxopropyl]-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate (PubChem CID 129154444) has the molecular formula C46H60N6O7 and a molecular weight of 809.02 g/mol. Its IUPAC name is methyl (11R,12R,21S,22S)-16-acetyl-22-[3-[[(4S)-4-(dimethylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-3-oxopropyl]-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate.

Molecular Properties

Compound Namemethyl (11R,12R,21S,22S)-16-acetyl-22-[3-[[(4S)-4-(dimethylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-3-oxopropyl]-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate
PubChem CID129154444
Molecular FormulaC46H60N6O7
Molecular Weight809.02 g/mol
Exact Mass808.45
IUPAC Namemethyl (11R,12R,21S,22S)-16-acetyl-22-[3-[[(4S)-4-(dimethylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-3-oxopropyl]-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate
SMILESCC[C@H]1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)NCCC[C@@H](C(=O)OC(C)(C)C)N(C)C
InChIInChI=1S/C46H60N6O7/c1-13-27-22(2)29-21-34-37(26(6)53)24(4)31(49-34)19-30-23(3)28(16-17-36(54)47-18-14-15-35(52(10)11)44(56)59-46(7,8)9)41(50-30)39-40(45(57)58-12)43(55)38-25(5)32(51-42(38)39)20-33(27)48-29/h19-23,27-28,35,40,49,51H,13-18H2,1-12H3,(H,47,54)/b29-21-,30-19-,31-19-,32-20-,33-20-,34-21-,41-39-/t22-,23+,27-,28+,35+,40?/m1/s1
InChIKeyXOKRNGAEKXXJFL-GKCZWRDOSA-N
XLogP7.72
TPSA176.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.02
LogP ≤ 57.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (11R,12R,21S,22S)-16-acetyl-22-[3-[[(4S)-4-(dimethylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-3-oxopropyl]-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (11R,12R,21S,22S)-16-acetyl-22-[3-[[(4S)-4-(dimethylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-3-oxopropyl]-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate?
The IUPAC name of methyl (11R,12R,21S,22S)-16-acetyl-22-[3-[[(4S)-4-(dimethylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-3-oxopropyl]-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate (CID 129154444) is methyl (11R,12R,21S,22S)-16-acetyl-22-[3-[[(4S)-4-(dimethylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-3-oxopropyl]-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate.
What is the SMILES notation for methyl (11R,12R,21S,22S)-16-acetyl-22-[3-[[(4S)-4-(dimethylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-3-oxopropyl]-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate?
The canonical SMILES for methyl (11R,12R,21S,22S)-16-acetyl-22-[3-[[(4S)-4-(dimethylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-3-oxopropyl]-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate is CC[C@H]1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)[C@@H]1C)c(C(C)=O)c4C)[C@@H](C)[C@@H]3CCC(=O)NCCC[C@@H](C(=O)OC(C)(C)C)N(C)C.
What is the InChIKey of methyl (11R,12R,21S,22S)-16-acetyl-22-[3-[[(4S)-4-(dimethylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-3-oxopropyl]-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate?
The InChIKey is XOKRNGAEKXXJFL-GKCZWRDOSA-N. The full InChI is InChI=1S/C46H60N6O7/c1-13-27-22(2)29-21-34-37(26(6)53)24(4)31(49-34)19-30-23(3)28(16-17-36(54)47-18-14-15-35(52(10)11)44(56)59-46(7,8)9)41(50-30)39-40(45(57)58-12)43(55)38-25(5)32(51-42(38)39)20-33(27)48-29/h19-23,27-28,35,40,49,51H,13-18H2,1-12H3,(H,47,54)/b29-21-,30-19-,31-19-,32-20-,33-20-,34-21-,41-39-/t22-,23+,27-,28+,35+,40?/m1/s1.
What are the key properties of methyl (11R,12R,21S,22S)-16-acetyl-22-[3-[[(4S)-4-(dimethylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-3-oxopropyl]-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate?
methyl (11R,12R,21S,22S)-16-acetyl-22-[3-[[(4S)-4-(dimethylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-3-oxopropyl]-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate has a molecular weight of 809.02 g/mol, XLogP of 7.72, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11R,12R,21S,22S)-16-acetyl-22-[3-[[(4S)-4-(dimethylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]-3-oxopropyl]-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(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-3-carboxylate is sourced from PubChem (CID 129154444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).