(3R,4S,5S,6R,7R,9R,11R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[5-[3-(dimethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

C43H80N2O13 — CID 58195983

About (3R,4S,5S,6R,7R,9R,11R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[5-[3-(dimethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

(3R,4S,5S,6R,7R,9R,11R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[5-[3-(dimethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 58195983) has the molecular formula C43H80N2O13 and a molecular weight of 833.11 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,9R,11R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[5-[3-(dimethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7R,9R,11R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[5-[3-(dimethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• PubChem CID: 58195983
• Molecular Formula: C43H80N2O13
• Molecular Weight: 833.11 g/mol
• Exact Mass: 832.57
• IUPAC Name: (3R,4S,5S,6R,7R,9R,11R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[5-[3-(dimethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(OCCCN(C)C)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)C(O)[C@]1(C)O
• InChI: InChI=1S/C43H80N2O13/c1-17-31-43(10,50)36(48)26(4)33(46)24(2)22-41(8,51-15)37(58-40-34(47)30(45(13)14)21-25(3)54-40)27(5)35(28(6)39(49)56-31)57-32-23-42(9,52-16)38(29(7)55-32)53-20-18-19-44(11)12/h24-32,34-38,40,47-48,50H,17-23H2,1-16H3/t24-,25?,26+,27+,28-,29?,30?,31-,32?,34?,35+,36?,37-,38?,40?,41-,42?,43-/m1/s1
• InChIKey: MLFJNVHSSMIVHV-IEEVUXCYSA-N
• XLogP: 3.42
• TPSA: 175.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.11
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7R,9R,11R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[5-[3-(dimethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The IUPAC name of (3R,4S,5S,6R,7R,9R,11R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[5-[3-(dimethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (CID 58195983) is (3R,4S,5S,6R,7R,9R,11R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[5-[3-(dimethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

What is the SMILES notation for (3R,4S,5S,6R,7R,9R,11R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[5-[3-(dimethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The canonical SMILES for (3R,4S,5S,6R,7R,9R,11R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[5-[3-(dimethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(OCCCN(C)C)C(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)C(O)[C@]1(C)O.

What is the InChIKey of (3R,4S,5S,6R,7R,9R,11R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[5-[3-(dimethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The InChIKey is MLFJNVHSSMIVHV-IEEVUXCYSA-N. The full InChI is InChI=1S/C43H80N2O13/c1-17-31-43(10,50)36(48)26(4)33(46)24(2)22-41(8,51-15)37(58-40-34(47)30(45(13)14)21-25(3)54-40)27(5)35(28(6)39(49)56-31)57-32-23-42(9,52-16)38(29(7)55-32)53-20-18-19-44(11)12/h24-32,34-38,40,47-48,50H,17-23H2,1-16H3/t24-,25?,26+,27+,28-,29?,30?,31-,32?,34?,35+,36?,37-,38?,40?,41-,42?,43-/m1/s1.

What are the key properties of (3R,4S,5S,6R,7R,9R,11R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[5-[3-(dimethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

(3R,4S,5S,6R,7R,9R,11R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[5-[3-(dimethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 833.11 g/mol, XLogP of 3.42, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7R,9R,11R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4-[5-[3-(dimethylamino)propoxy]-4-methoxy-4,6-dimethyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 58195983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).