[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-7-yl] N-prop-2-enylcarbamate

C41H70N2O13 — CID 59078502

About [(3R,4S,5S,6R,7R,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-7-yl] N-prop-2-enylcarbamate

[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-7-yl] N-prop-2-enylcarbamate (PubChem CID 59078502) has the molecular formula C41H70N2O13 and a molecular weight of 799.01 g/mol. Its IUPAC name is [(3R,4S,5S,6R,7R,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-7-yl] N-prop-2-enylcarbamate.

Molecular Properties

• Compound Name: [(3R,4S,5S,6R,7R,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-7-yl] N-prop-2-enylcarbamate
• PubChem CID: 59078502
• Molecular Formula: C41H70N2O13
• Molecular Weight: 799.01 g/mol
• Exact Mass: 798.49
• IUPAC Name: [(3R,4S,5S,6R,7R,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-7-yl] N-prop-2-enylcarbamate
• SMILES: C=CCNC(=O)O[C@]1(C)C[C@@H](C)C(=O)/C(C)=C/[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O
• InChI: InChI=1S/C41H70N2O13/c1-15-17-42-38(48)56-41(11)20-23(4)31(44)22(3)19-39(9,49)29(16-2)53-36(47)26(7)33(54-30-21-40(10,50-14)34(46)27(8)52-30)25(6)35(41)55-37-32(45)28(43(12)13)18-24(5)51-37/h15,19,23-30,32-35,37,45-46,49H,1,16-18,20-21H2,2-14H3,(H,42,48)/b22-19+/t23-,24-,25+,26-,27+,28+,29-,30+,32-,33+,34+,35-,37?,39+,40-,41-/m1/s1
• InChIKey: CRKGLPDFHLJFSP-SPLZAQLJSA-N
• XLogP: 3.65
• TPSA: 191.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.01
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R,4S,5S,6R,7R,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-7-yl] N-prop-2-enylcarbamate (CID 59078502) is [(3R,4S,5S,6R,7R,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-7-yl] N-prop-2-enylcarbamate.

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

The canonical SMILES for [(3R,4S,5S,6R,7R,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-7-yl] N-prop-2-enylcarbamate is C=CCNC(=O)O[C@]1(C)C[C@@H](C)C(=O)/C(C)=C/[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@H]1OC1O[C@H](C)C[C@H](N(C)C)[C@H]1O.

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

The InChIKey is CRKGLPDFHLJFSP-SPLZAQLJSA-N. The full InChI is InChI=1S/C41H70N2O13/c1-15-17-42-38(48)56-41(11)20-23(4)31(44)22(3)19-39(9,49)29(16-2)53-36(47)26(7)33(54-30-21-40(10,50-14)34(46)27(8)52-30)25(6)35(41)55-37-32(45)28(43(12)13)18-24(5)51-37/h15,19,23-30,32-35,37,45-46,49H,1,16-18,20-21H2,2-14H3,(H,42,48)/b22-19+/t23-,24-,25+,26-,27+,28+,29-,30+,32-,33+,34+,35-,37?,39+,40-,41-/m1/s1.

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

[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-7-yl] N-prop-2-enylcarbamate has a molecular weight of 799.01 g/mol, XLogP of 3.65, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,6R,7R,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-13-hydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-7-yl] N-prop-2-enylcarbamate is sourced from PubChem (CID 59078502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).