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

C40H52ClN5O10 — CID 11847111

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

(2S)-2-[(8R,11S,14R)-14-amino-11-benzyl-5-hydroxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-8-yl]-2-(dodecanoylamino)acetic acid;hydrochloride (PubChem CID 11847111) has the molecular formula C40H52ClN5O10 and a molecular weight of 798.33 g/mol. Its IUPAC name is (2S)-2-[(8R,11S,14R)-14-amino-11-benzyl-5-hydroxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-8-yl]-2-(dodecanoylamino)acetic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[(8R,11S,14R)-14-amino-11-benzyl-5-hydroxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-8-yl]-2-(dodecanoylamino)acetic acid;hydrochloride
• PubChem CID: 11847111
• Molecular Formula: C40H52ClN5O10
• Molecular Weight: 798.33 g/mol
• Exact Mass: 797.34
• IUPAC Name: (2S)-2-[(8R,11S,14R)-14-amino-11-benzyl-5-hydroxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-8-yl]-2-(dodecanoylamino)acetic acid;hydrochloride
• SMILES: CCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)Cc2ccc(c([N+](=O)[O-])c2)Oc2cc1cc(O)c2OC.Cl
• InChI: InChI=1S/C40H51N5O10.ClH/c1-3-4-5-6-7-8-9-10-14-17-34(47)43-36(40(50)51)35-27-23-31(46)37(54-2)33(24-27)55-32-19-18-26(22-30(32)45(52)53)20-28(41)38(48)42-29(39(49)44-35)21-25-15-12-11-13-16-25;/h11-13,15-16,18-19,22-24,28-29,35-36,46H,3-10,14,17,20-21,41H2,1-2H3,(H,42,48)(H,43,47)(H,44,49)(H,50,51);1H/t28-,29+,35-,36+;/m1./s1
• InChIKey: YWWQFVAIZOPOGE-FYMTYPLYSA-N
• XLogP: 5.78
• TPSA: 232.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.33
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of (2S)-2-[(8R,11S,14R)-14-amino-11-benzyl-5-hydroxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-8-yl]-2-(dodecanoylamino)acetic acid;hydrochloride (CID 11847111) is (2S)-2-[(8R,11S,14R)-14-amino-11-benzyl-5-hydroxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-8-yl]-2-(dodecanoylamino)acetic acid;hydrochloride.

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

The canonical SMILES for (2S)-2-[(8R,11S,14R)-14-amino-11-benzyl-5-hydroxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-8-yl]-2-(dodecanoylamino)acetic acid;hydrochloride is CCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)Cc2ccc(c([N+](=O)[O-])c2)Oc2cc1cc(O)c2OC.Cl.

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

The InChIKey is YWWQFVAIZOPOGE-FYMTYPLYSA-N. The full InChI is InChI=1S/C40H51N5O10.ClH/c1-3-4-5-6-7-8-9-10-14-17-34(47)43-36(40(50)51)35-27-23-31(46)37(54-2)33(24-27)55-32-19-18-26(22-30(32)45(52)53)20-28(41)38(48)42-29(39(49)44-35)21-25-15-12-11-13-16-25;/h11-13,15-16,18-19,22-24,28-29,35-36,46H,3-10,14,17,20-21,41H2,1-2H3,(H,42,48)(H,43,47)(H,44,49)(H,50,51);1H/t28-,29+,35-,36+;/m1./s1.

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

(2S)-2-[(8R,11S,14R)-14-amino-11-benzyl-5-hydroxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-8-yl]-2-(dodecanoylamino)acetic acid;hydrochloride has a molecular weight of 798.33 g/mol, XLogP of 5.78, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(8R,11S,14R)-14-amino-11-benzyl-5-hydroxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-8-yl]-2-(dodecanoylamino)acetic acid;hydrochloride is sourced from PubChem (CID 11847111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).