(3R,10R,13R,16S,19R,20S)-16-[(2R)-butan-2-yl]-3-[(2S)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

C30H51N5O9 — CID 95224350

About (3R,10R,13R,16S,19R,20S)-16-[(2R)-butan-2-yl]-3-[(2S)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

(3R,10R,13R,16S,19R,20S)-16-[(2R)-butan-2-yl]-3-[(2S)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (PubChem CID 95224350) has the molecular formula C30H51N5O9 and a molecular weight of 625.76 g/mol. Its IUPAC name is (3R,10R,13R,16S,19R,20S)-16-[(2R)-butan-2-yl]-3-[(2S)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone.

Molecular Properties

• Compound Name: (3R,10R,13R,16S,19R,20S)-16-[(2R)-butan-2-yl]-3-[(2S)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
• PubChem CID: 95224350
• Molecular Formula: C30H51N5O9
• Molecular Weight: 625.76 g/mol
• Exact Mass: 625.37
• IUPAC Name: (3R,10R,13R,16S,19R,20S)-16-[(2R)-butan-2-yl]-3-[(2S)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
• SMILES: CC[C@@H](C)[C@@H]1NC(=O)[C@H]2[C@@H](C)CCN2C(=O)[C@@H](C[C@H](O)CO)OC(=O)CCNC(=O)[C@@H](C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O
• InChI: InChI=1S/C30H51N5O9/c1-9-17(4)23-29(42)34(8)24(16(2)3)30(43)33(7)19(6)26(39)31-12-10-22(38)44-21(14-20(37)15-36)28(41)35-13-11-18(5)25(35)27(40)32-23/h16-21,23-25,36-37H,9-15H2,1-8H3,(H,31,39)(H,32,40)/t17-,18+,19-,20+,21-,23+,24-,25-/m1/s1
• InChIKey: FFVWTCUZUPVJAB-MMRGFKSUSA-N
• XLogP: -0.74
• TPSA: 185.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.76
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,10R,13R,16S,19R,20S)-16-[(2R)-butan-2-yl]-3-[(2S)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?

The IUPAC name of (3R,10R,13R,16S,19R,20S)-16-[(2R)-butan-2-yl]-3-[(2S)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (CID 95224350) is (3R,10R,13R,16S,19R,20S)-16-[(2R)-butan-2-yl]-3-[(2S)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone.

What is the SMILES notation for (3R,10R,13R,16S,19R,20S)-16-[(2R)-butan-2-yl]-3-[(2S)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?

The canonical SMILES for (3R,10R,13R,16S,19R,20S)-16-[(2R)-butan-2-yl]-3-[(2S)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone is CC[C@@H](C)[C@@H]1NC(=O)[C@H]2[C@@H](C)CCN2C(=O)[C@@H](C[C@H](O)CO)OC(=O)CCNC(=O)[C@@H](C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O.

What is the InChIKey of (3R,10R,13R,16S,19R,20S)-16-[(2R)-butan-2-yl]-3-[(2S)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?

The InChIKey is FFVWTCUZUPVJAB-MMRGFKSUSA-N. The full InChI is InChI=1S/C30H51N5O9/c1-9-17(4)23-29(42)34(8)24(16(2)3)30(43)33(7)19(6)26(39)31-12-10-22(38)44-21(14-20(37)15-36)28(41)35-13-11-18(5)25(35)27(40)32-23/h16-21,23-25,36-37H,9-15H2,1-8H3,(H,31,39)(H,32,40)/t17-,18+,19-,20+,21-,23+,24-,25-/m1/s1.

What are the key properties of (3R,10R,13R,16S,19R,20S)-16-[(2R)-butan-2-yl]-3-[(2S)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone?

(3R,10R,13R,16S,19R,20S)-16-[(2R)-butan-2-yl]-3-[(2S)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone has a molecular weight of 625.76 g/mol, XLogP of -0.74, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,10R,13R,16S,19R,20S)-16-[(2R)-butan-2-yl]-3-[(2S)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone is sourced from PubChem (CID 95224350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).