N-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-2,11-dimethyl-6-(2-methylpropyl)-4,5,8,14,18,21-hexaoxo-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide

C26H37N7O9 — CID 134140769

IUPACN-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-2,11-dimethyl-6-(2-methylpropyl)-4,5,8,14,18,21-hexaoxo-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide
SMILESCC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@@H](NC=O)CNC(=O)[C@@H](CO)NC(=O)c2coc(n2)[C@H](C)NC(=O)C1=O
InChIInChI=1S/C26H37N7O9/c1-12(2)5-15-20(36)24(40)29-14(4)25-32-18(10-42-25)22(38)31-17(9-34)21(37)27-7-16(28-11-35)26(41)33-8-13(3)6-19(33)23(39)30-15/h10-17,19,34H,5-9H2,1-4H3,(H,27,37)(H,28,35)(H,29,40)(H,30,39)(H,31,38)/t13-,14-,15-,16-,17+,19-/m0/s1
InChIKeyUXPVVECTBOFOFA-RKYZWWOHSA-N
MW591.62 g/mol
LogP-2.48
Rot. Bonds5

About N-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-2,11-dimethyl-6-(2-methylpropyl)-4,5,8,14,18,21-hexaoxo-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide

N-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-2,11-dimethyl-6-(2-methylpropyl)-4,5,8,14,18,21-hexaoxo-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide (PubChem CID 134140769) has the molecular formula C26H37N7O9 and a molecular weight of 591.62 g/mol. Its IUPAC name is N-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-2,11-dimethyl-6-(2-methylpropyl)-4,5,8,14,18,21-hexaoxo-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide.

Molecular Properties

Compound NameN-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-2,11-dimethyl-6-(2-methylpropyl)-4,5,8,14,18,21-hexaoxo-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide
PubChem CID134140769
Molecular FormulaC26H37N7O9
Molecular Weight591.62 g/mol
Exact Mass591.27
IUPAC NameN-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-2,11-dimethyl-6-(2-methylpropyl)-4,5,8,14,18,21-hexaoxo-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide
SMILESCC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@@H](NC=O)CNC(=O)[C@@H](CO)NC(=O)c2coc(n2)[C@H](C)NC(=O)C1=O
InChIInChI=1S/C26H37N7O9/c1-12(2)5-15-20(36)24(40)29-14(4)25-32-18(10-42-25)22(38)31-17(9-34)21(37)27-7-16(28-11-35)26(41)33-8-13(3)6-19(33)23(39)30-15/h10-17,19,34H,5-9H2,1-4H3,(H,27,37)(H,28,35)(H,29,40)(H,30,39)(H,31,38)/t13-,14-,15-,16-,17+,19-/m0/s1
InChIKeyUXPVVECTBOFOFA-RKYZWWOHSA-N
XLogP-2.48
TPSA229.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.62
LogP ≤ 5-2.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-2,11-dimethyl-6-(2-methylpropyl)-4,5,8,14,18,21-hexaoxo-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-2,11-dimethyl-6-(2-methylpropyl)-4,5,8,14,18,21-hexaoxo-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide?
The IUPAC name of N-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-2,11-dimethyl-6-(2-methylpropyl)-4,5,8,14,18,21-hexaoxo-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide (CID 134140769) is N-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-2,11-dimethyl-6-(2-methylpropyl)-4,5,8,14,18,21-hexaoxo-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide.
What is the SMILES notation for N-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-2,11-dimethyl-6-(2-methylpropyl)-4,5,8,14,18,21-hexaoxo-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide?
The canonical SMILES for N-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-2,11-dimethyl-6-(2-methylpropyl)-4,5,8,14,18,21-hexaoxo-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide is CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](C)CN2C(=O)[C@@H](NC=O)CNC(=O)[C@@H](CO)NC(=O)c2coc(n2)[C@H](C)NC(=O)C1=O.
What is the InChIKey of N-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-2,11-dimethyl-6-(2-methylpropyl)-4,5,8,14,18,21-hexaoxo-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide?
The InChIKey is UXPVVECTBOFOFA-RKYZWWOHSA-N. The full InChI is InChI=1S/C26H37N7O9/c1-12(2)5-15-20(36)24(40)29-14(4)25-32-18(10-42-25)22(38)31-17(9-34)21(37)27-7-16(28-11-35)26(41)33-8-13(3)6-19(33)23(39)30-15/h10-17,19,34H,5-9H2,1-4H3,(H,27,37)(H,28,35)(H,29,40)(H,30,39)(H,31,38)/t13-,14-,15-,16-,17+,19-/m0/s1.
What are the key properties of N-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-2,11-dimethyl-6-(2-methylpropyl)-4,5,8,14,18,21-hexaoxo-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide?
N-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-2,11-dimethyl-6-(2-methylpropyl)-4,5,8,14,18,21-hexaoxo-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide has a molecular weight of 591.62 g/mol, XLogP of -2.48, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,6S,9S,11S,15S,19R)-19-(hydroxymethyl)-2,11-dimethyl-6-(2-methylpropyl)-4,5,8,14,18,21-hexaoxo-24-oxa-3,7,13,17,20,25-hexazatricyclo[20.2.1.09,13]pentacosa-1(25),22-dien-15-yl]formamide is sourced from PubChem (CID 134140769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).