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

C39H71NO13 — CID 58795541

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

6-[(2S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 58795541) has the molecular formula C39H71NO13 and a molecular weight of 761.99 g/mol. Its IUPAC name is 6-[(2S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

• Compound Name: 6-[(2S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• PubChem CID: 58795541
• Molecular Formula: C39H71NO13
• Molecular Weight: 761.99 g/mol
• Exact Mass: 761.49
• IUPAC Name: 6-[(2S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• SMILES: CCC1OC(=O)C(C)C(OC[C@H]2C[C@](C)(OC)[C@@H](O)C(C)O2)C(C)C(O[C@@H]2OC(C)C[C@H](N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O
• InChI: InChI=1S/C39H71NO13/c1-15-28-39(10,46)32(43)22(4)29(41)20(2)17-38(9,48-14)34(53-36-30(42)27(40(11)12)16-21(3)50-36)23(5)31(24(6)35(45)52-28)49-19-26-18-37(8,47-13)33(44)25(7)51-26/h20-28,30-34,36,42-44,46H,15-19H2,1-14H3/t20?,21?,22?,23?,24?,25?,26-,27+,28?,30?,31?,32?,33+,34?,36+,37+,38?,39?/m1/s1
• InChIKey: UVXVMIBBKXBXHR-NUBPHJELSA-N
• XLogP: 2.48
• TPSA: 182.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.99
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 6-[(2S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (CID 58795541) is 6-[(2S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

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

The canonical SMILES for 6-[(2S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is CCC1OC(=O)C(C)C(OC[C@H]2C[C@](C)(OC)[C@@H](O)C(C)O2)C(C)C(O[C@@H]2OC(C)C[C@H](N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O.

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

The InChIKey is UVXVMIBBKXBXHR-NUBPHJELSA-N. The full InChI is InChI=1S/C39H71NO13/c1-15-28-39(10,46)32(43)22(4)29(41)20(2)17-38(9,48-14)34(53-36-30(42)27(40(11)12)16-21(3)50-36)23(5)31(24(6)35(45)52-28)49-19-26-18-37(8,47-13)33(44)25(7)51-26/h20-28,30-34,36,42-44,46H,15-19H2,1-14H3/t20?,21?,22?,23?,24?,25?,26-,27+,28?,30?,31?,32?,33+,34?,36+,37+,38?,39?/m1/s1.

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

6-[(2S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 761.99 g/mol, XLogP of 2.48, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S,4S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[[(2R,4S,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]methoxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 58795541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).