(1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid

C31H44N2O3 — CID 118728754

IUPAC(1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid
SMILESC[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)Cc6cn[nH]c6[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C31H44N2O3/c1-17-8-10-27(3)12-13-29(5)20(23(27)18(17)2)14-21(34)24-28(4)15-19-16-32-33-25(19)31(7,26(35)36)22(28)9-11-30(24,29)6/h14,16-18,22-24H,8-13,15H2,1-7H3,(H,32,33)(H,35,36)/t17-,18+,22-,23+,24-,27-,28+,29-,30-,31-/m1/s1
InChIKeyNLUJQDKKXIFDMY-XWNJIUHMSA-N
MW492.70 g/mol
LogP6.34
Rot. Bonds1

About (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid

(1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid (PubChem CID 118728754) has the molecular formula C31H44N2O3 and a molecular weight of 492.70 g/mol. Its IUPAC name is (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid
PubChem CID118728754
Molecular FormulaC31H44N2O3
Molecular Weight492.70 g/mol
Exact Mass492.34
IUPAC Name(1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid
SMILESC[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)Cc6cn[nH]c6[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12
InChIInChI=1S/C31H44N2O3/c1-17-8-10-27(3)12-13-29(5)20(23(27)18(17)2)14-21(34)24-28(4)15-19-16-32-33-25(19)31(7,26(35)36)22(28)9-11-30(24,29)6/h14,16-18,22-24H,8-13,15H2,1-7H3,(H,32,33)(H,35,36)/t17-,18+,22-,23+,24-,27-,28+,29-,30-,31-/m1/s1
InChIKeyNLUJQDKKXIFDMY-XWNJIUHMSA-N
XLogP6.34
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid?
The IUPAC name of (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid (CID 118728754) is (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid.
What is the SMILES notation for (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid?
The canonical SMILES for (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid is C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)Cc6cn[nH]c6[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12.
What is the InChIKey of (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid?
The InChIKey is NLUJQDKKXIFDMY-XWNJIUHMSA-N. The full InChI is InChI=1S/C31H44N2O3/c1-17-8-10-27(3)12-13-29(5)20(23(27)18(17)2)14-21(34)24-28(4)15-19-16-32-33-25(19)31(7,26(35)36)22(28)9-11-30(24,29)6/h14,16-18,22-24H,8-13,15H2,1-7H3,(H,32,33)(H,35,36)/t17-,18+,22-,23+,24-,27-,28+,29-,30-,31-/m1/s1.
What are the key properties of (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid?
(1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid has a molecular weight of 492.70 g/mol, XLogP of 6.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,8R,9S,10R,14R,15S,22R,23R)-1,2,5,8,9,15,22-heptamethyl-13-oxo-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-22-carboxylic acid is sourced from PubChem (CID 118728754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).