(6S,9S,12R,15R)-21-fluoro-9-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

C33H44FN5O5 — CID 52935066

About (6S,9S,12R,15R)-21-fluoro-9-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione

(6S,9S,12R,15R)-21-fluoro-9-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (PubChem CID 52935066) has the molecular formula C33H44FN5O5 and a molecular weight of 609.74 g/mol. Its IUPAC name is (6S,9S,12R,15R)-21-fluoro-9-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.

Molecular Properties

• Compound Name: (6S,9S,12R,15R)-21-fluoro-9-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
• PubChem CID: 52935066
• Molecular Formula: C33H44FN5O5
• Molecular Weight: 609.74 g/mol
• Exact Mass: 609.33
• IUPAC Name: (6S,9S,12R,15R)-21-fluoro-9-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione
• SMILES: CC(C)[C@@H]1NCCOc2cc(F)ccc2CC[C@@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)O)N(C)C1=O
• InChI: InChI=1S/C33H44FN5O5/c1-19(2)29-33(43)39(5)30(21(4)40)32(42)38-27(16-23-18-36-26-9-7-6-8-25(23)26)31(41)37-20(3)10-11-22-12-13-24(34)17-28(22)44-15-14-35-29/h6-9,12-13,17-21,27,29-30,35-36,40H,10-11,14-16H2,1-5H3,(H,37,41)(H,38,42)/t20-,21?,27-,29+,30+/m1/s1
• InChIKey: FGCFYSMOMMKZNK-ZTQIDNQDSA-N
• XLogP: 2.69
• TPSA: 135.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.74
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12R,15R)-21-fluoro-9-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The IUPAC name of (6S,9S,12R,15R)-21-fluoro-9-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione (CID 52935066) is (6S,9S,12R,15R)-21-fluoro-9-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione.

What is the SMILES notation for (6S,9S,12R,15R)-21-fluoro-9-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The canonical SMILES for (6S,9S,12R,15R)-21-fluoro-9-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is CC(C)[C@@H]1NCCOc2cc(F)ccc2CC[C@@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)O)N(C)C1=O.

What is the InChIKey of (6S,9S,12R,15R)-21-fluoro-9-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

The InChIKey is FGCFYSMOMMKZNK-ZTQIDNQDSA-N. The full InChI is InChI=1S/C33H44FN5O5/c1-19(2)29-33(43)39(5)30(21(4)40)32(42)38-27(16-23-18-36-26-9-7-6-8-25(23)26)31(41)37-20(3)10-11-22-12-13-24(34)17-28(22)44-15-14-35-29/h6-9,12-13,17-21,27,29-30,35-36,40H,10-11,14-16H2,1-5H3,(H,37,41)(H,38,42)/t20-,21?,27-,29+,30+/m1/s1.

What are the key properties of (6S,9S,12R,15R)-21-fluoro-9-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione?

(6S,9S,12R,15R)-21-fluoro-9-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione has a molecular weight of 609.74 g/mol, XLogP of 2.69, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,12R,15R)-21-fluoro-9-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-8,15-dimethyl-6-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-7,10,13-trione is sourced from PubChem (CID 52935066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).