[(2R,3S,7R,10R,11R,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] N-[(2S)-2-aminopropyl]carbamate

C33H56N2O8 — CID 90991041

About [(2R,3S,7R,10R,11R,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] N-[(2S)-2-aminopropyl]carbamate

[(2R,3S,7R,10R,11R,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] N-[(2S)-2-aminopropyl]carbamate (PubChem CID 90991041) has the molecular formula C33H56N2O8 and a molecular weight of 608.82 g/mol. Its IUPAC name is [(2R,3S,7R,10R,11R,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] N-[(2S)-2-aminopropyl]carbamate.

Molecular Properties

• Compound Name: [(2R,3S,7R,10R,11R,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] N-[(2S)-2-aminopropyl]carbamate
• PubChem CID: 90991041
• Molecular Formula: C33H56N2O8
• Molecular Weight: 608.82 g/mol
• Exact Mass: 608.40
• IUPAC Name: [(2R,3S,7R,10R,11R,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] N-[(2S)-2-aminopropyl]carbamate
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)C(C)=C[C@@H]1OC(=O)NC[C@H](C)N
• InChI: InChI=1S/C33H56N2O8/c1-12-25-26(42-32(39)35-16-20(5)34)14-18(3)27(36)19(4)15-33(10,11)29(23(8)28(37)24(9)30(38)41-25)43-31-22(7)17(2)13-21(6)40-31/h14,17,19-26,29,31H,12-13,15-16,34H2,1-11H3,(H,35,39)/t17-,19+,20-,21+,22+,23-,24+,25+,26-,29+,31?/m0/s1
• InChIKey: UQLVKBYYVNBMOK-VBZDSXITSA-N
• XLogP: 4.97
• TPSA: 143.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.82
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,7R,10R,11R,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] N-[(2S)-2-aminopropyl]carbamate?

The IUPAC name of [(2R,3S,7R,10R,11R,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] N-[(2S)-2-aminopropyl]carbamate (CID 90991041) is [(2R,3S,7R,10R,11R,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] N-[(2S)-2-aminopropyl]carbamate.

What is the SMILES notation for [(2R,3S,7R,10R,11R,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] N-[(2S)-2-aminopropyl]carbamate?

The canonical SMILES for [(2R,3S,7R,10R,11R,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] N-[(2S)-2-aminopropyl]carbamate is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](C)[C@H]2C)C(C)(C)C[C@@H](C)C(=O)C(C)=C[C@@H]1OC(=O)NC[C@H](C)N.

What is the InChIKey of [(2R,3S,7R,10R,11R,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] N-[(2S)-2-aminopropyl]carbamate?

The InChIKey is UQLVKBYYVNBMOK-VBZDSXITSA-N. The full InChI is InChI=1S/C33H56N2O8/c1-12-25-26(42-32(39)35-16-20(5)34)14-18(3)27(36)19(4)15-33(10,11)29(23(8)28(37)24(9)30(38)41-25)43-31-22(7)17(2)13-21(6)40-31/h14,17,19-26,29,31H,12-13,15-16,34H2,1-11H3,(H,35,39)/t17-,19+,20-,21+,22+,23-,24+,25+,26-,29+,31?/m0/s1.

What are the key properties of [(2R,3S,7R,10R,11R,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] N-[(2S)-2-aminopropyl]carbamate?

[(2R,3S,7R,10R,11R,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] N-[(2S)-2-aminopropyl]carbamate has a molecular weight of 608.82 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,7R,10R,11R,13R)-2-ethyl-5,7,9,9,11,13-hexamethyl-6,12,14-trioxo-10-[(3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-1-oxacyclotetradec-4-en-3-yl] N-[(2S)-2-aminopropyl]carbamate is sourced from PubChem (CID 90991041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).