(13R,15S,16S,20S)-10,16-bis(dimethylamino)-20-hydroxy-6-(4-methylphenyl)-2,17,19,21-tetraoxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-3,6,8,10-tetraene-18-carboxamide

C31H32N4O7 — CID 91058667

About (13R,15S,16S,20S)-10,16-bis(dimethylamino)-20-hydroxy-6-(4-methylphenyl)-2,17,19,21-tetraoxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-3,6,8,10-tetraene-18-carboxamide

(13R,15S,16S,20S)-10,16-bis(dimethylamino)-20-hydroxy-6-(4-methylphenyl)-2,17,19,21-tetraoxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-3,6,8,10-tetraene-18-carboxamide (PubChem CID 91058667) has the molecular formula C31H32N4O7 and a molecular weight of 572.62 g/mol. Its IUPAC name is (13R,15S,16S,20S)-10,16-bis(dimethylamino)-20-hydroxy-6-(4-methylphenyl)-2,17,19,21-tetraoxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-3,6,8,10-tetraene-18-carboxamide.

Molecular Properties

• Compound Name: (13R,15S,16S,20S)-10,16-bis(dimethylamino)-20-hydroxy-6-(4-methylphenyl)-2,17,19,21-tetraoxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-3,6,8,10-tetraene-18-carboxamide
• PubChem CID: 91058667
• Molecular Formula: C31H32N4O7
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.23
• IUPAC Name: (13R,15S,16S,20S)-10,16-bis(dimethylamino)-20-hydroxy-6-(4-methylphenyl)-2,17,19,21-tetraoxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-3,6,8,10-tetraene-18-carboxamide
• SMILES: Cc1ccc(-c2nc3cc(N(C)C)c4c(c3o2)C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]2C4)cc1
• InChI: InChI=1S/C31H32N4O7/c1-13-6-8-14(9-7-13)30-33-18-12-19(34(2)3)16-10-15-11-17-23(35(4)5)25(37)22(29(32)40)28(39)31(17,41)27(38)20(15)24(36)21(16)26(18)42-30/h6-9,12,15,17,20,22-23,41H,10-11H2,1-5H3,(H2,32,40)/t15-,17-,20?,22?,23-,31-/m0/s1
• InChIKey: VZYYDTCWTXPTKL-GHYIZDODSA-N
• XLogP: 1.34
• TPSA: 164.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (13R,15S,16S,20S)-10,16-bis(dimethylamino)-20-hydroxy-6-(4-methylphenyl)-2,17,19,21-tetraoxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-3,6,8,10-tetraene-18-carboxamide (CID 91058667) is (13R,15S,16S,20S)-10,16-bis(dimethylamino)-20-hydroxy-6-(4-methylphenyl)-2,17,19,21-tetraoxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-3,6,8,10-tetraene-18-carboxamide.

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

The canonical SMILES for (13R,15S,16S,20S)-10,16-bis(dimethylamino)-20-hydroxy-6-(4-methylphenyl)-2,17,19,21-tetraoxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-3,6,8,10-tetraene-18-carboxamide is Cc1ccc(-c2nc3cc(N(C)C)c4c(c3o2)C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]2C4)cc1.

What is the InChIKey of (13R,15S,16S,20S)-10,16-bis(dimethylamino)-20-hydroxy-6-(4-methylphenyl)-2,17,19,21-tetraoxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-3,6,8,10-tetraene-18-carboxamide?

The InChIKey is VZYYDTCWTXPTKL-GHYIZDODSA-N. The full InChI is InChI=1S/C31H32N4O7/c1-13-6-8-14(9-7-13)30-33-18-12-19(34(2)3)16-10-15-11-17-23(35(4)5)25(37)22(29(32)40)28(39)31(17,41)27(38)20(15)24(36)21(16)26(18)42-30/h6-9,12,15,17,20,22-23,41H,10-11H2,1-5H3,(H2,32,40)/t15-,17-,20?,22?,23-,31-/m0/s1.

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

(13R,15S,16S,20S)-10,16-bis(dimethylamino)-20-hydroxy-6-(4-methylphenyl)-2,17,19,21-tetraoxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-3,6,8,10-tetraene-18-carboxamide has a molecular weight of 572.62 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (13R,15S,16S,20S)-10,16-bis(dimethylamino)-20-hydroxy-6-(4-methylphenyl)-2,17,19,21-tetraoxo-5-oxa-7-azapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-3,6,8,10-tetraene-18-carboxamide is sourced from PubChem (CID 91058667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).