(13R,15S,16S,20R)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-pyridin-4-yl-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide

C29H29N5O7 — CID 58801879

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

(13R,15S,16S,20R)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-pyridin-4-yl-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide (PubChem CID 58801879) has the molecular formula C29H29N5O7 and a molecular weight of 559.58 g/mol. Its IUPAC name is (13R,15S,16S,20R)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-pyridin-4-yl-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide.

Molecular Properties

• Compound Name: (13R,15S,16S,20R)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-pyridin-4-yl-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide
• PubChem CID: 58801879
• Molecular Formula: C29H29N5O7
• Molecular Weight: 559.58 g/mol
• Exact Mass: 559.21
• IUPAC Name: (13R,15S,16S,20R)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-pyridin-4-yl-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide
• SMILES: CN(C)c1cc2nc(-c3ccncc3)oc2c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C29H29N5O7/c1-33(2)17-11-16-24(41-28(32-16)12-5-7-31-8-6-12)19-14(17)9-13-10-15-21(34(3)4)23(36)20(27(30)39)26(38)29(15,40)25(37)18(13)22(19)35/h5-8,11,13,15,21,35,38,40H,9-10H2,1-4H3,(H2,30,39)/t13-,15-,21-,29-/m0/s1
• InChIKey: NVPJISFTCNZRSI-OXZGANHMSA-N
• XLogP: 1.53
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.58
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (13R,15S,16S,20R)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-pyridin-4-yl-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide (CID 58801879) is (13R,15S,16S,20R)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-pyridin-4-yl-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide.

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

The canonical SMILES for (13R,15S,16S,20R)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-pyridin-4-yl-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide is CN(C)c1cc2nc(-c3ccncc3)oc2c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

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

The InChIKey is NVPJISFTCNZRSI-OXZGANHMSA-N. The full InChI is InChI=1S/C29H29N5O7/c1-33(2)17-11-16-24(41-28(32-16)12-5-7-31-8-6-12)19-14(17)9-13-10-15-21(34(3)4)23(36)20(27(30)39)26(38)29(15,40)25(37)18(13)22(19)35/h5-8,11,13,15,21,35,38,40H,9-10H2,1-4H3,(H2,30,39)/t13-,15-,21-,29-/m0/s1.

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

(13R,15S,16S,20R)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-pyridin-4-yl-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide has a molecular weight of 559.58 g/mol, XLogP of 1.53, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (13R,15S,16S,20R)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-pyridin-4-yl-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide is sourced from PubChem (CID 58801879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).