N-[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11E,13S)-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl]carbamoyl iodide

C30H49IN2O9 — CID 145279209

About N-[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11E,13S)-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl]carbamoyl iodide

N-[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11E,13S)-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl]carbamoyl iodide (PubChem CID 145279209) has the molecular formula C30H49IN2O9 and a molecular weight of 708.63 g/mol. Its IUPAC name is N-[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11E,13S)-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl]carbamoyl iodide.

Molecular Properties

• Compound Name: N-[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11E,13S)-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl]carbamoyl iodide
• PubChem CID: 145279209
• Molecular Formula: C30H49IN2O9
• Molecular Weight: 708.63 g/mol
• Exact Mass: 708.25
• IUPAC Name: N-[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11E,13S)-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl]carbamoyl iodide
• SMILES: CCC1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2NC(=O)I)[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@@H]1O
• InChI: InChI=1S/C30H49IN2O9/c1-11-22-21(34)12-15(2)24(35)16(3)14-30(7,39-10)26(18(5)25(36)19(6)27(37)41-22)42-28-23(32-29(31)38)20(33(8)9)13-17(4)40-28/h12,16-23,26,28,34H,11,13-14H2,1-10H3,(H,32,38)/b15-12+/t16-,17-,18+,19-,20+,21+,22?,23-,26-,28?,30-/m1/s1
• InChIKey: BHKCCQQWPAHXDP-YEELRLJRSA-N
• XLogP: 3.43
• TPSA: 140.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.63
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11E,13S)-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl]carbamoyl iodide?

The IUPAC name of N-[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11E,13S)-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl]carbamoyl iodide (CID 145279209) is N-[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11E,13S)-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl]carbamoyl iodide.

What is the SMILES notation for N-[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11E,13S)-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl]carbamoyl iodide?

The canonical SMILES for N-[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11E,13S)-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl]carbamoyl iodide is CCC1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2NC(=O)I)[C@](C)(OC)C[C@@H](C)C(=O)/C(C)=C/[C@@H]1O.

What is the InChIKey of N-[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11E,13S)-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl]carbamoyl iodide?

The InChIKey is BHKCCQQWPAHXDP-YEELRLJRSA-N. The full InChI is InChI=1S/C30H49IN2O9/c1-11-22-21(34)12-15(2)24(35)16(3)14-30(7,39-10)26(18(5)25(36)19(6)27(37)41-22)42-28-23(32-29(31)38)20(33(8)9)13-17(4)40-28/h12,16-23,26,28,34H,11,13-14H2,1-10H3,(H,32,38)/b15-12+/t16-,17-,18+,19-,20+,21+,22?,23-,26-,28?,30-/m1/s1.

What are the key properties of N-[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11E,13S)-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl]carbamoyl iodide?

N-[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11E,13S)-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl]carbamoyl iodide has a molecular weight of 708.63 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11E,13S)-14-ethyl-13-hydroxy-7-methoxy-3,5,7,9,11-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl]carbamoyl iodide is sourced from PubChem (CID 145279209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).