3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide

C26H32N4O8 — CID 71624761

IUPAC3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide
SMILESCC(C)[C@H]1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O
InChIInChI=1S/C26H32N4O8/c1-13(2)22-26(36)37-15(4)19(30-24(34)20-18(31)8-6-10-28-20)23(33)29-17(11-16-7-5-9-27-12-16)21(32)14(3)25(35)38-22/h5-10,12-15,17,19,21-22,31-32H,11H2,1-4H3,(H,29,33)(H,30,34)/t14-,15-,17+,19+,21+,22-/m1/s1
InChIKeyZCNHOXIPSWXQHI-PMWBZGJESA-N
MW528.56 g/mol
LogP0.52
Rot. Bonds5

About 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide

3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide (PubChem CID 71624761) has the molecular formula C26H32N4O8 and a molecular weight of 528.56 g/mol. Its IUPAC name is 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide
PubChem CID71624761
Molecular FormulaC26H32N4O8
Molecular Weight528.56 g/mol
Exact Mass528.22
IUPAC Name3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide
SMILESCC(C)[C@H]1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O
InChIInChI=1S/C26H32N4O8/c1-13(2)22-26(36)37-15(4)19(30-24(34)20-18(31)8-6-10-28-20)23(33)29-17(11-16-7-5-9-27-12-16)21(32)14(3)25(35)38-22/h5-10,12-15,17,19,21-22,31-32H,11H2,1-4H3,(H,29,33)(H,30,34)/t14-,15-,17+,19+,21+,22-/m1/s1
InChIKeyZCNHOXIPSWXQHI-PMWBZGJESA-N
XLogP0.52
TPSA177.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide?
The IUPAC name of 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide (CID 71624761) is 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide is CC(C)[C@H]1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O.
What is the InChIKey of 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide?
The InChIKey is ZCNHOXIPSWXQHI-PMWBZGJESA-N. The full InChI is InChI=1S/C26H32N4O8/c1-13(2)22-26(36)37-15(4)19(30-24(34)20-18(31)8-6-10-28-20)23(33)29-17(11-16-7-5-9-27-12-16)21(32)14(3)25(35)38-22/h5-10,12-15,17,19,21-22,31-32H,11H2,1-4H3,(H,29,33)(H,30,34)/t14-,15-,17+,19+,21+,22-/m1/s1.
What are the key properties of 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide?
3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide has a molecular weight of 528.56 g/mol, XLogP of 0.52, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(2R,5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 71624761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).