[[(3S)-3-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-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-nonaen-22-yl]propanoylamino]-4-butoxy-4-oxobutanoyl]amino]-acetyloxy-dimethylazanium

C47H60N7O10+ — CID 126702810

IUPAC[[(3S)-3-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-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-nonaen-22-yl]propanoylamino]-4-butoxy-4-oxobutanoyl]amino]-acetyloxy-dimethylazanium
SMILESCCCCOC(=O)[C@H](CC(=O)N[N+](C)(C)OC(C)=O)NC(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4nc(cc5[nH]c6c(c5C)C(=O)C(C(=O)OC)c26)[C@H](CC)[C@H]4C)c(C(C)=O)c3C)[C@H]1C
InChIInChI=1S/C47H59N7O10/c1-12-14-17-63-46(60)36(21-38(58)53-54(9,10)64-27(8)56)50-37(57)16-15-29-23(4)31-18-32-24(5)39(26(7)55)35(49-32)20-30-22(3)28(13-2)34(48-30)19-33-25(6)40-44(52-33)41(43(29)51-31)42(45(40)59)47(61)62-11/h18-20,22-23,28-29,36,42H,12-17,21H2,1-11H3,(H3-,48,49,50,51,52,53,55,57,58,59)/p+1/t22-,23+,28-,29+,36+,42?/m1/s1
InChIKeyIOAJWJWXHBSZHF-XOXCWCFISA-O
MW883.04 g/mol
LogP6.36
Rot. Bonds15

About [[(3S)-3-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-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-nonaen-22-yl]propanoylamino]-4-butoxy-4-oxobutanoyl]amino]-acetyloxy-dimethylazanium

[[(3S)-3-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-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-nonaen-22-yl]propanoylamino]-4-butoxy-4-oxobutanoyl]amino]-acetyloxy-dimethylazanium (PubChem CID 126702810) has the molecular formula C47H60N7O10+ and a molecular weight of 883.04 g/mol. Its IUPAC name is [[(3S)-3-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-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-nonaen-22-yl]propanoylamino]-4-butoxy-4-oxobutanoyl]amino]-acetyloxy-dimethylazanium.

Molecular Properties

Compound Name[[(3S)-3-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-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-nonaen-22-yl]propanoylamino]-4-butoxy-4-oxobutanoyl]amino]-acetyloxy-dimethylazanium
PubChem CID126702810
Molecular FormulaC47H60N7O10+
Molecular Weight883.04 g/mol
Exact Mass882.44
IUPAC Name[[(3S)-3-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-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-nonaen-22-yl]propanoylamino]-4-butoxy-4-oxobutanoyl]amino]-acetyloxy-dimethylazanium
SMILESCCCCOC(=O)[C@H](CC(=O)N[N+](C)(C)OC(C)=O)NC(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4nc(cc5[nH]c6c(c5C)C(=O)C(C(=O)OC)c26)[C@H](CC)[C@H]4C)c(C(C)=O)c3C)[C@H]1C
InChIInChI=1S/C47H59N7O10/c1-12-14-17-63-46(60)36(21-38(58)53-54(9,10)64-27(8)56)50-37(57)16-15-29-23(4)31-18-32-24(5)39(26(7)55)35(49-32)20-30-22(3)28(13-2)34(48-30)19-33-25(6)40-44(52-33)41(43(29)51-31)42(45(40)59)47(61)62-11/h18-20,22-23,28-29,36,42H,12-17,21H2,1-11H3,(H3-,48,49,50,51,52,53,55,57,58,59)/p+1/t22-,23+,28-,29+,36+,42?/m1/s1
InChIKeyIOAJWJWXHBSZHF-XOXCWCFISA-O
XLogP6.36
TPSA228.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.04
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [[(3S)-3-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-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-nonaen-22-yl]propanoylamino]-4-butoxy-4-oxobutanoyl]amino]-acetyloxy-dimethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(3S)-3-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-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-nonaen-22-yl]propanoylamino]-4-butoxy-4-oxobutanoyl]amino]-acetyloxy-dimethylazanium?
The IUPAC name of [[(3S)-3-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-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-nonaen-22-yl]propanoylamino]-4-butoxy-4-oxobutanoyl]amino]-acetyloxy-dimethylazanium (CID 126702810) is [[(3S)-3-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-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-nonaen-22-yl]propanoylamino]-4-butoxy-4-oxobutanoyl]amino]-acetyloxy-dimethylazanium.
What is the SMILES notation for [[(3S)-3-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-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-nonaen-22-yl]propanoylamino]-4-butoxy-4-oxobutanoyl]amino]-acetyloxy-dimethylazanium?
The canonical SMILES for [[(3S)-3-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-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-nonaen-22-yl]propanoylamino]-4-butoxy-4-oxobutanoyl]amino]-acetyloxy-dimethylazanium is CCCCOC(=O)[C@H](CC(=O)N[N+](C)(C)OC(C)=O)NC(=O)CC[C@@H]1c2nc(cc3[nH]c(cc4nc(cc5[nH]c6c(c5C)C(=O)C(C(=O)OC)c26)[C@H](CC)[C@H]4C)c(C(C)=O)c3C)[C@H]1C.
What is the InChIKey of [[(3S)-3-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-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-nonaen-22-yl]propanoylamino]-4-butoxy-4-oxobutanoyl]amino]-acetyloxy-dimethylazanium?
The InChIKey is IOAJWJWXHBSZHF-XOXCWCFISA-O. The full InChI is InChI=1S/C47H59N7O10/c1-12-14-17-63-46(60)36(21-38(58)53-54(9,10)64-27(8)56)50-37(57)16-15-29-23(4)31-18-32-24(5)39(26(7)55)35(49-32)20-30-22(3)28(13-2)34(48-30)19-33-25(6)40-44(52-33)41(43(29)51-31)42(45(40)59)47(61)62-11/h18-20,22-23,28-29,36,42H,12-17,21H2,1-11H3,(H3-,48,49,50,51,52,53,55,57,58,59)/p+1/t22-,23+,28-,29+,36+,42?/m1/s1.
What are the key properties of [[(3S)-3-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-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-nonaen-22-yl]propanoylamino]-4-butoxy-4-oxobutanoyl]amino]-acetyloxy-dimethylazanium?
[[(3S)-3-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-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-nonaen-22-yl]propanoylamino]-4-butoxy-4-oxobutanoyl]amino]-acetyloxy-dimethylazanium has a molecular weight of 883.04 g/mol, XLogP of 6.36, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3S)-3-[3-[(11R,12R,21S,22S)-16-acetyl-11-ethyl-3-methoxycarbonyl-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-nonaen-22-yl]propanoylamino]-4-butoxy-4-oxobutanoyl]amino]-acetyloxy-dimethylazanium is sourced from PubChem (CID 126702810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).