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

C29H35N5O7 — CID 54711250

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

(16S,20R)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(pyrrolidin-1-ylmethyl)-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 54711250) has the molecular formula C29H35N5O7 and a molecular weight of 565.63 g/mol. Its IUPAC name is (16S,20R)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(pyrrolidin-1-ylmethyl)-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: (16S,20R)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(pyrrolidin-1-ylmethyl)-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: 54711250
• Molecular Formula: C29H35N5O7
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.25
• IUPAC Name: (16S,20R)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(pyrrolidin-1-ylmethyl)-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(CN3CCCC3)oc2c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C29H35N5O7/c1-32(2)17-11-16-25(41-18(31-16)12-34-7-5-6-8-34)20-14(17)9-13-10-15-22(33(3)4)24(36)21(28(30)39)27(38)29(15,40)26(37)19(13)23(20)35/h11,13,15,22,35,38,40H,5-10,12H2,1-4H3,(H2,30,39)/t13?,15?,22-,29-/m0/s1
• InChIKey: GXMYXSJKTKISST-MELQAVIYSA-N
• XLogP: 1.06
• TPSA: 173.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	1.06
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 (16S,20R)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(pyrrolidin-1-ylmethyl)-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 (16S,20R)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(pyrrolidin-1-ylmethyl)-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3,6,8,10,18-hexaene-18-carboxamide (CID 54711250) is (16S,20R)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(pyrrolidin-1-ylmethyl)-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 (16S,20R)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(pyrrolidin-1-ylmethyl)-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 (16S,20R)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(pyrrolidin-1-ylmethyl)-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(CN3CCCC3)oc2c2c1CC1CC3[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 (16S,20R)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(pyrrolidin-1-ylmethyl)-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 GXMYXSJKTKISST-MELQAVIYSA-N. The full InChI is InChI=1S/C29H35N5O7/c1-32(2)17-11-16-25(41-18(31-16)12-34-7-5-6-8-34)20-14(17)9-13-10-15-22(33(3)4)24(36)21(28(30)39)27(38)29(15,40)26(37)19(13)23(20)35/h11,13,15,22,35,38,40H,5-10,12H2,1-4H3,(H2,30,39)/t13?,15?,22-,29-/m0/s1.

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

(16S,20R)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(pyrrolidin-1-ylmethyl)-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 565.63 g/mol, XLogP of 1.06, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (16S,20R)-10,16-bis(dimethylamino)-2,19,20-trihydroxy-17,21-dioxo-6-(pyrrolidin-1-ylmethyl)-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 54711250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).