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

C44H62N8O12 — CID 57402560

About 3-hydroxy-N-[(3R,6S,7R,10S,13S,16S,22R,24R)-24-hydroxy-13-(hydroxymethyl)-7,11,17,20-tetramethyl-16-(3-methylbutan-2-yl)-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-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-13-(hydroxymethyl)-7,11,17,20-tetramethyl-16-(3-methylbutan-2-yl)-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide (PubChem CID 57402560) has the molecular formula C44H62N8O12 and a molecular weight of 895.02 g/mol. Its IUPAC name is 3-hydroxy-N-[(3R,6S,7R,10S,13S,16S,22R,24R)-24-hydroxy-13-(hydroxymethyl)-7,11,17,20-tetramethyl-16-(3-methylbutan-2-yl)-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-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-13-(hydroxymethyl)-7,11,17,20-tetramethyl-16-(3-methylbutan-2-yl)-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide
• PubChem CID: 57402560
• Molecular Formula: C44H62N8O12
• Molecular Weight: 895.02 g/mol
• Exact Mass: 894.45
• IUPAC Name: 3-hydroxy-N-[(3R,6S,7R,10S,13S,16S,22R,24R)-24-hydroxy-13-(hydroxymethyl)-7,11,17,20-tetramethyl-16-(3-methylbutan-2-yl)-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-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](c2ccccc2)N(C)C(=O)[C@H](CO)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/C44H62N8O12/c1-23(2)18-29-42(61)52-20-28(54)19-31(52)43(62)49(7)21-33(56)50(8)36(25(5)24(3)4)40(59)47-30(22-53)41(60)51(9)37(27-14-11-10-12-15-27)44(63)64-26(6)34(38(57)46-29)48-39(58)35-32(55)16-13-17-45-35/h10-17,23-26,28-31,34,36-37,53-55H,18-22H2,1-9H3,(H,46,57)(H,47,59)(H,48,58)/t25?,26-,28-,29-,30+,31-,34+,36+,37+/m1/s1
• InChIKey: KDTSWOUKAXSMRA-BSRLCFGTSA-N
• XLogP: -0.42
• TPSA: 268.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.02
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(3R,6S,7R,10S,13S,16S,22R,24R)-24-hydroxy-13-(hydroxymethyl)-7,11,17,20-tetramethyl-16-(3-methylbutan-2-yl)-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-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-13-(hydroxymethyl)-7,11,17,20-tetramethyl-16-(3-methylbutan-2-yl)-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide (CID 57402560) is 3-hydroxy-N-[(3R,6S,7R,10S,13S,16S,22R,24R)-24-hydroxy-13-(hydroxymethyl)-7,11,17,20-tetramethyl-16-(3-methylbutan-2-yl)-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-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-13-(hydroxymethyl)-7,11,17,20-tetramethyl-16-(3-methylbutan-2-yl)-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-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-13-(hydroxymethyl)-7,11,17,20-tetramethyl-16-(3-methylbutan-2-yl)-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-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](c2ccccc2)N(C)C(=O)[C@H](CO)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-13-(hydroxymethyl)-7,11,17,20-tetramethyl-16-(3-methylbutan-2-yl)-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide?

The InChIKey is KDTSWOUKAXSMRA-BSRLCFGTSA-N. The full InChI is InChI=1S/C44H62N8O12/c1-23(2)18-29-42(61)52-20-28(54)19-31(52)43(62)49(7)21-33(56)50(8)36(25(5)24(3)4)40(59)47-30(22-53)41(60)51(9)37(27-14-11-10-12-15-27)44(63)64-26(6)34(38(57)46-29)48-39(58)35-32(55)16-13-17-45-35/h10-17,23-26,28-31,34,36-37,53-55H,18-22H2,1-9H3,(H,46,57)(H,47,59)(H,48,58)/t25?,26-,28-,29-,30+,31-,34+,36+,37+/m1/s1.

What are the key properties of 3-hydroxy-N-[(3R,6S,7R,10S,13S,16S,22R,24R)-24-hydroxy-13-(hydroxymethyl)-7,11,17,20-tetramethyl-16-(3-methylbutan-2-yl)-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-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-13-(hydroxymethyl)-7,11,17,20-tetramethyl-16-(3-methylbutan-2-yl)-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide has a molecular weight of 895.02 g/mol, XLogP of -0.42, 8 rotatable bonds, 6 hydrogen bond donors, and 13 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-13-(hydroxymethyl)-7,11,17,20-tetramethyl-16-(3-methylbutan-2-yl)-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 57402560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).