(7S,9S,13R,16S)-9-hydroxy-13-methyl-21-(1-oxo-2,3-dihydroinden-5-yl)-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone

C31H36N4O7 — CID 157014214

About (7S,9S,13R,16S)-9-hydroxy-13-methyl-21-(1-oxo-2,3-dihydroinden-5-yl)-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone

(7S,9S,13R,16S)-9-hydroxy-13-methyl-21-(1-oxo-2,3-dihydroinden-5-yl)-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone (PubChem CID 157014214) has the molecular formula C31H36N4O7 and a molecular weight of 576.65 g/mol. Its IUPAC name is (7S,9S,13R,16S)-9-hydroxy-13-methyl-21-(1-oxo-2,3-dihydroinden-5-yl)-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone.

Molecular Properties

• Compound Name: (7S,9S,13R,16S)-9-hydroxy-13-methyl-21-(1-oxo-2,3-dihydroinden-5-yl)-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone
• PubChem CID: 157014214
• Molecular Formula: C31H36N4O7
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.26
• IUPAC Name: (7S,9S,13R,16S)-9-hydroxy-13-methyl-21-(1-oxo-2,3-dihydroinden-5-yl)-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone
• SMILES: CC(C)[C@@H]1NC(=O)c2cc(-c3ccc4c(c3)CCC4=O)ccc2OCCNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](C)NC1=O
• InChI: InChI=1S/C31H36N4O7/c1-16(2)27-30(40)33-17(3)31(41)35-15-21(36)14-24(35)29(39)32-10-11-42-26-9-6-19(13-23(26)28(38)34-27)18-4-7-22-20(12-18)5-8-25(22)37/h4,6-7,9,12-13,16-17,21,24,27,36H,5,8,10-11,14-15H2,1-3H3,(H,32,39)(H,33,40)(H,34,38)/t17-,21+,24+,27+/m1/s1
• InChIKey: FKDMAIDOAUIFQH-OQEUHBQYSA-N
• XLogP: 1.21
• TPSA: 154.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S,9S,13R,16S)-9-hydroxy-13-methyl-21-(1-oxo-2,3-dihydroinden-5-yl)-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone?

The IUPAC name of (7S,9S,13R,16S)-9-hydroxy-13-methyl-21-(1-oxo-2,3-dihydroinden-5-yl)-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone (CID 157014214) is (7S,9S,13R,16S)-9-hydroxy-13-methyl-21-(1-oxo-2,3-dihydroinden-5-yl)-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone.

What is the SMILES notation for (7S,9S,13R,16S)-9-hydroxy-13-methyl-21-(1-oxo-2,3-dihydroinden-5-yl)-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone?

The canonical SMILES for (7S,9S,13R,16S)-9-hydroxy-13-methyl-21-(1-oxo-2,3-dihydroinden-5-yl)-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone is CC(C)[C@@H]1NC(=O)c2cc(-c3ccc4c(c3)CCC4=O)ccc2OCCNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](C)NC1=O.

What is the InChIKey of (7S,9S,13R,16S)-9-hydroxy-13-methyl-21-(1-oxo-2,3-dihydroinden-5-yl)-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone?

The InChIKey is FKDMAIDOAUIFQH-OQEUHBQYSA-N. The full InChI is InChI=1S/C31H36N4O7/c1-16(2)27-30(40)33-17(3)31(41)35-15-21(36)14-24(35)29(39)32-10-11-42-26-9-6-19(13-23(26)28(38)34-27)18-4-7-22-20(12-18)5-8-25(22)37/h4,6-7,9,12-13,16-17,21,24,27,36H,5,8,10-11,14-15H2,1-3H3,(H,32,39)(H,33,40)(H,34,38)/t17-,21+,24+,27+/m1/s1.

What are the key properties of (7S,9S,13R,16S)-9-hydroxy-13-methyl-21-(1-oxo-2,3-dihydroinden-5-yl)-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone?

(7S,9S,13R,16S)-9-hydroxy-13-methyl-21-(1-oxo-2,3-dihydroinden-5-yl)-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone has a molecular weight of 576.65 g/mol, XLogP of 1.21, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9S,13R,16S)-9-hydroxy-13-methyl-21-(1-oxo-2,3-dihydroinden-5-yl)-16-propan-2-yl-2-oxa-5,11,14,17-tetrazatricyclo[17.4.0.07,11]tricosa-1(19),20,22-triene-6,12,15,18-tetrone is sourced from PubChem (CID 157014214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).