N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]prop-2-enamide

C32H58N4O8 — CID 156561022

About N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]prop-2-enamide

N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]prop-2-enamide (PubChem CID 156561022) has the molecular formula C32H58N4O8 and a molecular weight of 626.84 g/mol. Its IUPAC name is N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]prop-2-enamide
• PubChem CID: 156561022
• Molecular Formula: C32H58N4O8
• Molecular Weight: 626.84 g/mol
• Exact Mass: 626.43
• IUPAC Name: N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]prop-2-enamide
• SMILES: C=CC(=O)NCCCC[C@H]1CC(=O)N(C)C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)N1
• InChI: InChI=1S/C32H58N4O8/c1-10-25(37)33-14-12-11-13-23-16-26(38)36(9)18-19(2)17-32(6,42)29(21(4)27(39)22(5)30(41)34-23)44-31-28(40)24(35(7)8)15-20(3)43-31/h10,19-24,27-29,31,39-40,42H,1,11-18H2,2-9H3,(H,33,37)(H,34,41)/t19-,20-,21+,22-,23+,24+,27+,28-,29-,31+,32-/m1/s1
• InChIKey: KCRNBVJTYRLUAR-VCOMFGLMSA-N
• XLogP: 1.03
• TPSA: 160.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.84
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]prop-2-enamide?

The IUPAC name of N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]prop-2-enamide (CID 156561022) is N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]prop-2-enamide.

What is the SMILES notation for N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]prop-2-enamide?

The canonical SMILES for N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]prop-2-enamide is C=CC(=O)NCCCC[C@H]1CC(=O)N(C)C[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)N1.

What is the InChIKey of N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]prop-2-enamide?

The InChIKey is KCRNBVJTYRLUAR-VCOMFGLMSA-N. The full InChI is InChI=1S/C32H58N4O8/c1-10-25(37)33-14-12-11-13-23-16-26(38)36(9)18-19(2)17-32(6,42)29(21(4)27(39)22(5)30(41)34-23)44-31-28(40)24(35(7)8)15-20(3)43-31/h10,19-24,27-29,31,39-40,42H,1,11-18H2,2-9H3,(H,33,37)(H,34,41)/t19-,20-,21+,22-,23+,24+,27+,28-,29-,31+,32-/m1/s1.

What are the key properties of N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]prop-2-enamide?

N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]prop-2-enamide has a molecular weight of 626.84 g/mol, XLogP of 1.03, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2S,7R,9R,10R,11S,12S,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-9,12-dihydroxy-5,7,9,11,13-pentamethyl-4,14-dioxo-1,5-diazacyclotetradec-2-yl]butyl]prop-2-enamide is sourced from PubChem (CID 156561022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).