(15S,16S,20R)-16-(dimethylamino)-6-[4-(dimethylamino)phenyl]-2,19,20-trihydroxy-17,21-dioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11,18-heptaene-18-carboxamide

C30H28N4O7 — CID 58801846

About (15S,16S,20R)-16-(dimethylamino)-6-[4-(dimethylamino)phenyl]-2,19,20-trihydroxy-17,21-dioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11,18-heptaene-18-carboxamide

(15S,16S,20R)-16-(dimethylamino)-6-[4-(dimethylamino)phenyl]-2,19,20-trihydroxy-17,21-dioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11,18-heptaene-18-carboxamide (PubChem CID 58801846) has the molecular formula C30H28N4O7 and a molecular weight of 556.58 g/mol. Its IUPAC name is (15S,16S,20R)-16-(dimethylamino)-6-[4-(dimethylamino)phenyl]-2,19,20-trihydroxy-17,21-dioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11,18-heptaene-18-carboxamide.

Molecular Properties

• Compound Name: (15S,16S,20R)-16-(dimethylamino)-6-[4-(dimethylamino)phenyl]-2,19,20-trihydroxy-17,21-dioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11,18-heptaene-18-carboxamide
• PubChem CID: 58801846
• Molecular Formula: C30H28N4O7
• Molecular Weight: 556.58 g/mol
• Exact Mass: 556.20
• IUPAC Name: (15S,16S,20R)-16-(dimethylamino)-6-[4-(dimethylamino)phenyl]-2,19,20-trihydroxy-17,21-dioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11,18-heptaene-18-carboxamide
• SMILES: CN(C)c1ccc(-c2nc3ccc4cc5c(c(O)c4c3o2)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C5)cc1
• InChI: InChI=1S/C30H28N4O7/c1-33(2)16-8-5-13(6-9-16)29-32-18-10-7-14-11-15-12-17-22(34(3)4)24(36)21(28(31)39)27(38)30(17,40)26(37)20(15)23(35)19(14)25(18)41-29/h5-11,17,22,35,38,40H,12H2,1-4H3,(H2,31,39)/t17-,22-,30-/m0/s1
• InChIKey: LAVIPMWONNBBIB-LWJIDSCHSA-N
• XLogP: 2.32
• TPSA: 170.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.58
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (15S,16S,20R)-16-(dimethylamino)-6-[4-(dimethylamino)phenyl]-2,19,20-trihydroxy-17,21-dioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11,18-heptaene-18-carboxamide (CID 58801846) is (15S,16S,20R)-16-(dimethylamino)-6-[4-(dimethylamino)phenyl]-2,19,20-trihydroxy-17,21-dioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11,18-heptaene-18-carboxamide.

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

The canonical SMILES for (15S,16S,20R)-16-(dimethylamino)-6-[4-(dimethylamino)phenyl]-2,19,20-trihydroxy-17,21-dioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11,18-heptaene-18-carboxamide is CN(C)c1ccc(-c2nc3ccc4cc5c(c(O)c4c3o2)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C5)cc1.

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

The InChIKey is LAVIPMWONNBBIB-LWJIDSCHSA-N. The full InChI is InChI=1S/C30H28N4O7/c1-33(2)16-8-5-13(6-9-16)29-32-18-10-7-14-11-15-12-17-22(34(3)4)24(36)21(28(31)39)27(38)30(17,40)26(37)20(15)23(35)19(14)25(18)41-29/h5-11,17,22,35,38,40H,12H2,1-4H3,(H2,31,39)/t17-,22-,30-/m0/s1.

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

(15S,16S,20R)-16-(dimethylamino)-6-[4-(dimethylamino)phenyl]-2,19,20-trihydroxy-17,21-dioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11,18-heptaene-18-carboxamide has a molecular weight of 556.58 g/mol, XLogP of 2.32, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (15S,16S,20R)-16-(dimethylamino)-6-[4-(dimethylamino)phenyl]-2,19,20-trihydroxy-17,21-dioxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1(13),2,4(8),6,9,11,18-heptaene-18-carboxamide is sourced from PubChem (CID 58801846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).