(12R,13R,15S,16S,20R)-10,16-diamino-12-(benzylsulfanylmethyl)-2,19,20-trihydroxy-17,21-dioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),4(8),6,9,18-hexaene-18-carboxamide

C28H26N4O7S — CID 118656040

About (12R,13R,15S,16S,20R)-10,16-diamino-12-(benzylsulfanylmethyl)-2,19,20-trihydroxy-17,21-dioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),4(8),6,9,18-hexaene-18-carboxamide

(12R,13R,15S,16S,20R)-10,16-diamino-12-(benzylsulfanylmethyl)-2,19,20-trihydroxy-17,21-dioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),4(8),6,9,18-hexaene-18-carboxamide (PubChem CID 118656040) has the molecular formula C28H26N4O7S and a molecular weight of 562.60 g/mol. Its IUPAC name is (12R,13R,15S,16S,20R)-10,16-diamino-12-(benzylsulfanylmethyl)-2,19,20-trihydroxy-17,21-dioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),4(8),6,9,18-hexaene-18-carboxamide.

Molecular Properties

• Compound Name: (12R,13R,15S,16S,20R)-10,16-diamino-12-(benzylsulfanylmethyl)-2,19,20-trihydroxy-17,21-dioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),4(8),6,9,18-hexaene-18-carboxamide
• PubChem CID: 118656040
• Molecular Formula: C28H26N4O7S
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.15
• IUPAC Name: (12R,13R,15S,16S,20R)-10,16-diamino-12-(benzylsulfanylmethyl)-2,19,20-trihydroxy-17,21-dioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),4(8),6,9,18-hexaene-18-carboxamide
• SMILES: NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(c(N)cc5ncoc45)[C@H](CSCc4ccccc4)[C@H]3C[C@H]2[C@H](N)C1=O
• InChI: InChI=1S/C28H26N4O7S/c29-15-7-16-24(39-10-32-16)19-17(15)13(9-40-8-11-4-2-1-3-5-11)12-6-14-21(30)23(34)20(27(31)37)26(36)28(14,38)25(35)18(12)22(19)33/h1-5,7,10,12-14,21,33,36,38H,6,8-9,29-30H2,(H2,31,37)/t12-,13-,14+,21+,28+/m1/s1
• InChIKey: BSSHNNMQYRIRBT-FENBFGIUSA-N
• XLogP: 1.85
• TPSA: 215.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	562.60
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12R,13R,15S,16S,20R)-10,16-diamino-12-(benzylsulfanylmethyl)-2,19,20-trihydroxy-17,21-dioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),4(8),6,9,18-hexaene-18-carboxamide?

The IUPAC name of (12R,13R,15S,16S,20R)-10,16-diamino-12-(benzylsulfanylmethyl)-2,19,20-trihydroxy-17,21-dioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),4(8),6,9,18-hexaene-18-carboxamide (CID 118656040) is (12R,13R,15S,16S,20R)-10,16-diamino-12-(benzylsulfanylmethyl)-2,19,20-trihydroxy-17,21-dioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),4(8),6,9,18-hexaene-18-carboxamide.

What is the SMILES notation for (12R,13R,15S,16S,20R)-10,16-diamino-12-(benzylsulfanylmethyl)-2,19,20-trihydroxy-17,21-dioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),4(8),6,9,18-hexaene-18-carboxamide?

The canonical SMILES for (12R,13R,15S,16S,20R)-10,16-diamino-12-(benzylsulfanylmethyl)-2,19,20-trihydroxy-17,21-dioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),4(8),6,9,18-hexaene-18-carboxamide is NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(c(N)cc5ncoc45)[C@H](CSCc4ccccc4)[C@H]3C[C@H]2[C@H](N)C1=O.

What is the InChIKey of (12R,13R,15S,16S,20R)-10,16-diamino-12-(benzylsulfanylmethyl)-2,19,20-trihydroxy-17,21-dioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),4(8),6,9,18-hexaene-18-carboxamide?

The InChIKey is BSSHNNMQYRIRBT-FENBFGIUSA-N. The full InChI is InChI=1S/C28H26N4O7S/c29-15-7-16-24(39-10-32-16)19-17(15)13(9-40-8-11-4-2-1-3-5-11)12-6-14-21(30)23(34)20(27(31)37)26(36)28(14,38)25(35)18(12)22(19)33/h1-5,7,10,12-14,21,33,36,38H,6,8-9,29-30H2,(H2,31,37)/t12-,13-,14+,21+,28+/m1/s1.

What are the key properties of (12R,13R,15S,16S,20R)-10,16-diamino-12-(benzylsulfanylmethyl)-2,19,20-trihydroxy-17,21-dioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),4(8),6,9,18-hexaene-18-carboxamide?

(12R,13R,15S,16S,20R)-10,16-diamino-12-(benzylsulfanylmethyl)-2,19,20-trihydroxy-17,21-dioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),4(8),6,9,18-hexaene-18-carboxamide has a molecular weight of 562.60 g/mol, XLogP of 1.85, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (12R,13R,15S,16S,20R)-10,16-diamino-12-(benzylsulfanylmethyl)-2,19,20-trihydroxy-17,21-dioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),4(8),6,9,18-hexaene-18-carboxamide is sourced from PubChem (CID 118656040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).