(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-prop-2-enoxyimino-oxacyclotetradecan-2-one;methane

C41H76N2O13 — CID 161365657

About (3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-prop-2-enoxyimino-oxacyclotetradecan-2-one;methane

(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-prop-2-enoxyimino-oxacyclotetradecan-2-one;methane (PubChem CID 161365657) has the molecular formula C41H76N2O13 and a molecular weight of 805.06 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-prop-2-enoxyimino-oxacyclotetradecan-2-one;methane.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-prop-2-enoxyimino-oxacyclotetradecan-2-one;methane
• PubChem CID: 161365657
• Molecular Formula: C41H76N2O13
• Molecular Weight: 805.06 g/mol
• Exact Mass: 804.53
• IUPAC Name: (3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-prop-2-enoxyimino-oxacyclotetradecan-2-one;methane
• SMILES: C.C=CCON=C1[C@H](C)C[C@@](C)(O)[C@H](OC2OC(C)CC(N(C)C)C2O)[C@@H](C)[C@H](OC2CC(C)(OC)C(O)C(C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C
• InChI: InChI=1S/C40H72N2O13.CH4/c1-15-17-50-41-30-21(3)19-38(9,47)35(55-37-31(43)27(42(12)13)18-22(4)51-37)24(6)32(54-29-20-39(10,49-14)34(45)26(8)52-29)25(7)36(46)53-28(16-2)40(11,48)33(44)23(30)5;/h15,21-29,31-35,37,43-45,47-48H,1,16-20H2,2-14H3;1H4/t21-,22?,23+,24+,25-,26?,27?,28-,29?,31?,32+,33-,34?,35-,37?,38-,39?,40-;/m1./s1
• InChIKey: VPTVVFRJGXTQPH-RDVGWMJBSA-N
• XLogP: 3.41
• TPSA: 198.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.06
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-prop-2-enoxyimino-oxacyclotetradecan-2-one;methane?

The IUPAC name of (3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-prop-2-enoxyimino-oxacyclotetradecan-2-one;methane (CID 161365657) is (3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-prop-2-enoxyimino-oxacyclotetradecan-2-one;methane.

What is the SMILES notation for (3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-prop-2-enoxyimino-oxacyclotetradecan-2-one;methane?

The canonical SMILES for (3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-prop-2-enoxyimino-oxacyclotetradecan-2-one;methane is C.C=CCON=C1[C@H](C)C[C@@](C)(O)[C@H](OC2OC(C)CC(N(C)C)C2O)[C@@H](C)[C@H](OC2CC(C)(OC)C(O)C(C)O2)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@H]1C.

What is the InChIKey of (3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-prop-2-enoxyimino-oxacyclotetradecan-2-one;methane?

The InChIKey is VPTVVFRJGXTQPH-RDVGWMJBSA-N. The full InChI is InChI=1S/C40H72N2O13.CH4/c1-15-17-50-41-30-21(3)19-38(9,47)35(55-37-31(43)27(42(12)13)18-22(4)51-37)24(6)32(54-29-20-39(10,49-14)34(45)26(8)52-29)25(7)36(46)53-28(16-2)40(11,48)33(44)23(30)5;/h15,21-29,31-35,37,43-45,47-48H,1,16-20H2,2-14H3;1H4/t21-,22?,23+,24+,25-,26?,27?,28-,29?,31?,32+,33-,34?,35-,37?,38-,39?,40-;/m1./s1.

What are the key properties of (3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-prop-2-enoxyimino-oxacyclotetradecan-2-one;methane?

(3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-prop-2-enoxyimino-oxacyclotetradecan-2-one;methane has a molecular weight of 805.06 g/mol, XLogP of 3.41, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7R,9R,11S,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-10-prop-2-enoxyimino-oxacyclotetradecan-2-one;methane is sourced from PubChem (CID 161365657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).