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

C29H49N5O9 — CID 162647721

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

(3R,10S,13S,16S,19S,20S)-3-[(2R)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (PubChem CID 162647721) has the molecular formula C29H49N5O9 and a molecular weight of 611.74 g/mol. Its IUPAC name is (3R,10S,13S,16S,19S,20S)-3-[(2R)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13,16-di(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,10S,13S,16S,19S,20S)-3-[(2R)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
• PubChem CID: 162647721
• Molecular Formula: C29H49N5O9
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.35
• IUPAC Name: (3R,10S,13S,16S,19S,20S)-3-[(2R)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13,16-di(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)[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/C29H49N5O9/c1-15(2)22-28(41)33(8)23(16(3)4)29(42)32(7)18(6)25(38)30-11-9-21(37)43-20(13-19(36)14-35)27(40)34-12-10-17(5)24(34)26(39)31-22/h15-20,22-24,35-36H,9-14H2,1-8H3,(H,30,38)(H,31,39)/t17-,18-,19+,20+,22-,23-,24-/m0/s1
• InChIKey: SLDFLLZOTYIENQ-PXJJFVDNSA-N
• XLogP: -1.13
• TPSA: 185.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,10S,13S,16S,19S,20S)-3-[(2R)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13,16-di(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,10S,13S,16S,19S,20S)-3-[(2R)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13,16-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone (CID 162647721) is (3R,10S,13S,16S,19S,20S)-3-[(2R)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13,16-di(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,10S,13S,16S,19S,20S)-3-[(2R)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13,16-di(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,10S,13S,16S,19S,20S)-3-[(2R)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13,16-di(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)[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,10S,13S,16S,19S,20S)-3-[(2R)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13,16-di(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 SLDFLLZOTYIENQ-PXJJFVDNSA-N. The full InChI is InChI=1S/C29H49N5O9/c1-15(2)22-28(41)33(8)23(16(3)4)29(42)32(7)18(6)25(38)30-11-9-21(37)43-20(13-19(36)14-35)27(40)34-12-10-17(5)24(34)26(39)31-22/h15-20,22-24,35-36H,9-14H2,1-8H3,(H,30,38)(H,31,39)/t17-,18-,19+,20+,22-,23-,24-/m0/s1.

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

(3R,10S,13S,16S,19S,20S)-3-[(2R)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13,16-di(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 611.74 g/mol, XLogP of -1.13, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,10S,13S,16S,19S,20S)-3-[(2R)-2,3-dihydroxypropyl]-10,11,14,20-tetramethyl-13,16-di(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 162647721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).