(2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-[(2S,3R,4R,5S,6R)-3-(dodecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-8-yl]acetic acid;hydrochloride

C54H76ClN7O16 — CID 11846622

About (2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-[(2S,3R,4R,5S,6R)-3-(dodecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-8-yl]acetic acid;hydrochloride

(2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-[(2S,3R,4R,5S,6R)-3-(dodecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-8-yl]acetic acid;hydrochloride (PubChem CID 11846622) has the molecular formula C54H76ClN7O16 and a molecular weight of 1114.69 g/mol. Its IUPAC name is (2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-[(2S,3R,4R,5S,6R)-3-(dodecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-8-yl]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: (2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-[(2S,3R,4R,5S,6R)-3-(dodecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-8-yl]acetic acid;hydrochloride
• PubChem CID: 11846622
• Molecular Formula: C54H76ClN7O16
• Molecular Weight: 1114.69 g/mol
• Exact Mass: 1113.50
• IUPAC Name: (2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-[(2S,3R,4R,5S,6R)-3-(dodecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-8-yl]acetic acid;hydrochloride
• SMILES: CCCCCCCCCCCC(=O)N[C@H]1[C@H](Oc2cc3cc(c2OC)Oc2ccc(cc2[N+](=O)[O-])C[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]3[C@@H](NC(C)=O)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O.Cl
• InChI: InChI=1S/C54H75N7O16.ClH/c1-6-7-8-9-10-11-12-13-17-20-43(64)59-46-48(66)47(65)42(29-62)77-54(46)76-41-28-34-27-40(49(41)74-5)75-39-22-21-33(26-38(39)61(72)73)25-37(57-50(67)35(55)23-30(2)3)51(68)58-36(24-32-18-15-14-16-19-32)52(69)60-44(34)45(53(70)71)56-31(4)63;/h14-16,18-19,21-22,26-28,30,35-37,42,44-48,54,62,65-66H,6-13,17,20,23-25,29,55H2,1-5H3,(H,56,63)(H,57,67)(H,58,68)(H,59,64)(H,60,69)(H,70,71);1H/t35-,36+,37-,42-,44-,45-,46-,47-,48-,54-;/m1./s1
• InChIKey: LNIBFANMDGVCEO-KQVNGCDNSA-N
• XLogP: 3.93
• TPSA: 349.57 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.69
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-[(2S,3R,4R,5S,6R)-3-(dodecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-8-yl]acetic acid;hydrochloride?

The IUPAC name of (2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-[(2S,3R,4R,5S,6R)-3-(dodecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-8-yl]acetic acid;hydrochloride (CID 11846622) is (2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-[(2S,3R,4R,5S,6R)-3-(dodecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-8-yl]acetic acid;hydrochloride.

What is the SMILES notation for (2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-[(2S,3R,4R,5S,6R)-3-(dodecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-8-yl]acetic acid;hydrochloride?

The canonical SMILES for (2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-[(2S,3R,4R,5S,6R)-3-(dodecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-8-yl]acetic acid;hydrochloride is CCCCCCCCCCCC(=O)N[C@H]1[C@H](Oc2cc3cc(c2OC)Oc2ccc(cc2[N+](=O)[O-])C[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]3[C@@H](NC(C)=O)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O.Cl.

What is the InChIKey of (2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-[(2S,3R,4R,5S,6R)-3-(dodecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-8-yl]acetic acid;hydrochloride?

The InChIKey is LNIBFANMDGVCEO-KQVNGCDNSA-N. The full InChI is InChI=1S/C54H75N7O16.ClH/c1-6-7-8-9-10-11-12-13-17-20-43(64)59-46-48(66)47(65)42(29-62)77-54(46)76-41-28-34-27-40(49(41)74-5)75-39-22-21-33(26-38(39)61(72)73)25-37(57-50(67)35(55)23-30(2)3)51(68)58-36(24-32-18-15-14-16-19-32)52(69)60-44(34)45(53(70)71)56-31(4)63;/h14-16,18-19,21-22,26-28,30,35-37,42,44-48,54,62,65-66H,6-13,17,20,23-25,29,55H2,1-5H3,(H,56,63)(H,57,67)(H,58,68)(H,59,64)(H,60,69)(H,70,71);1H/t35-,36+,37-,42-,44-,45-,46-,47-,48-,54-;/m1./s1.

What are the key properties of (2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-[(2S,3R,4R,5S,6R)-3-(dodecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-8-yl]acetic acid;hydrochloride?

(2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-[(2S,3R,4R,5S,6R)-3-(dodecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-8-yl]acetic acid;hydrochloride has a molecular weight of 1114.69 g/mol, XLogP of 3.93, 25 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-[(2S,3R,4R,5S,6R)-3-(dodecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3,5,7(21),16,19-hexaen-8-yl]acetic acid;hydrochloride is sourced from PubChem (CID 11846622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).