3-hydroxy-N-[(3R,6S,7R,10S,13S,16S,22R,24R)-24-hydroxy-7,11,13,17,20-pentamethyl-16-(3-methylbutan-2-yl)-3,10-bis(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide

C42H66N8O11 — CID 57402559

About 3-hydroxy-N-[(3R,6S,7R,10S,13S,16S,22R,24R)-24-hydroxy-7,11,13,17,20-pentamethyl-16-(3-methylbutan-2-yl)-3,10-bis(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide

3-hydroxy-N-[(3R,6S,7R,10S,13S,16S,22R,24R)-24-hydroxy-7,11,13,17,20-pentamethyl-16-(3-methylbutan-2-yl)-3,10-bis(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide (PubChem CID 57402559) has the molecular formula C42H66N8O11 and a molecular weight of 859.03 g/mol. Its IUPAC name is 3-hydroxy-N-[(3R,6S,7R,10S,13S,16S,22R,24R)-24-hydroxy-7,11,13,17,20-pentamethyl-16-(3-methylbutan-2-yl)-3,10-bis(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-hydroxy-N-[(3R,6S,7R,10S,13S,16S,22R,24R)-24-hydroxy-7,11,13,17,20-pentamethyl-16-(3-methylbutan-2-yl)-3,10-bis(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide
• PubChem CID: 57402559
• Molecular Formula: C42H66N8O11
• Molecular Weight: 859.03 g/mol
• Exact Mass: 858.49
• IUPAC Name: 3-hydroxy-N-[(3R,6S,7R,10S,13S,16S,22R,24R)-24-hydroxy-7,11,13,17,20-pentamethyl-16-(3-methylbutan-2-yl)-3,10-bis(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide
• SMILES: CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C(C)C)N(C)C(=O)CN(C)C(=O)[C@H]2C[C@@H](O)CN2C1=O
• InChI: InChI=1S/C42H66N8O11/c1-21(2)16-28-40(58)50-19-27(51)18-29(50)41(59)47(10)20-32(53)49(12)35(24(7)23(5)6)38(56)44-25(8)39(57)48(11)30(17-22(3)4)42(60)61-26(9)33(36(54)45-28)46-37(55)34-31(52)14-13-15-43-34/h13-15,21-30,33,35,51-52H,16-20H2,1-12H3,(H,44,56)(H,45,54)(H,46,55)/t24?,25-,26+,27+,28+,29+,30-,33-,35-/m0/s1
• InChIKey: JINULSLKDMMSQD-LUTITKDXSA-N
• XLogP: 0.28
• TPSA: 248.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.03
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(3R,6S,7R,10S,13S,16S,22R,24R)-24-hydroxy-7,11,13,17,20-pentamethyl-16-(3-methylbutan-2-yl)-3,10-bis(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide?

The IUPAC name of 3-hydroxy-N-[(3R,6S,7R,10S,13S,16S,22R,24R)-24-hydroxy-7,11,13,17,20-pentamethyl-16-(3-methylbutan-2-yl)-3,10-bis(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide (CID 57402559) is 3-hydroxy-N-[(3R,6S,7R,10S,13S,16S,22R,24R)-24-hydroxy-7,11,13,17,20-pentamethyl-16-(3-methylbutan-2-yl)-3,10-bis(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide.

What is the SMILES notation for 3-hydroxy-N-[(3R,6S,7R,10S,13S,16S,22R,24R)-24-hydroxy-7,11,13,17,20-pentamethyl-16-(3-methylbutan-2-yl)-3,10-bis(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide?

The canonical SMILES for 3-hydroxy-N-[(3R,6S,7R,10S,13S,16S,22R,24R)-24-hydroxy-7,11,13,17,20-pentamethyl-16-(3-methylbutan-2-yl)-3,10-bis(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide is CC(C)C[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C(C)C(C)C)N(C)C(=O)CN(C)C(=O)[C@H]2C[C@@H](O)CN2C1=O.

What is the InChIKey of 3-hydroxy-N-[(3R,6S,7R,10S,13S,16S,22R,24R)-24-hydroxy-7,11,13,17,20-pentamethyl-16-(3-methylbutan-2-yl)-3,10-bis(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide?

The InChIKey is JINULSLKDMMSQD-LUTITKDXSA-N. The full InChI is InChI=1S/C42H66N8O11/c1-21(2)16-28-40(58)50-19-27(51)18-29(50)41(59)47(10)20-32(53)49(12)35(24(7)23(5)6)38(56)44-25(8)39(57)48(11)30(17-22(3)4)42(60)61-26(9)33(36(54)45-28)46-37(55)34-31(52)14-13-15-43-34/h13-15,21-30,33,35,51-52H,16-20H2,1-12H3,(H,44,56)(H,45,54)(H,46,55)/t24?,25-,26+,27+,28+,29+,30-,33-,35-/m0/s1.

What are the key properties of 3-hydroxy-N-[(3R,6S,7R,10S,13S,16S,22R,24R)-24-hydroxy-7,11,13,17,20-pentamethyl-16-(3-methylbutan-2-yl)-3,10-bis(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide?

3-hydroxy-N-[(3R,6S,7R,10S,13S,16S,22R,24R)-24-hydroxy-7,11,13,17,20-pentamethyl-16-(3-methylbutan-2-yl)-3,10-bis(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide has a molecular weight of 859.03 g/mol, XLogP of 0.28, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-N-[(3R,6S,7R,10S,13S,16S,22R,24R)-24-hydroxy-7,11,13,17,20-pentamethyl-16-(3-methylbutan-2-yl)-3,10-bis(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 57402559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).