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

C39H71NO13 — CID 139777380

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

(3S,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,14-diethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 139777380) has the molecular formula C39H71NO13 and a molecular weight of 761.99 g/mol. Its IUPAC name is (3S,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,14-diethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

• Compound Name: (3S,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,14-diethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• PubChem CID: 139777380
• Molecular Formula: C39H71NO13
• Molecular Weight: 761.99 g/mol
• Exact Mass: 761.49
• IUPAC Name: (3S,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,14-diethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• SMILES: CC[C@H]1OC(=O)[C@@](C)(CC)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C39H71NO13/c1-15-26-39(11,47)30(43)22(5)28(41)20(3)18-37(9,46)33(53-34-29(42)25(40(12)13)17-21(4)49-34)23(6)32(36(8,16-2)35(45)51-26)52-27-19-38(10,48-14)31(44)24(7)50-27/h20-27,29-34,42-44,46-47H,15-19H2,1-14H3/t20-,21+,22+,23+,24+,25-,26-,27?,29+,30-,31+,32+,33-,34?,36+,37-,38-,39-/m1/s1
• InChIKey: FYMWKGGZNRCEGX-VQRIAUACSA-N
• XLogP: 2.57
• TPSA: 193.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.99
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,14-diethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (CID 139777380) is (3S,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,14-diethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione.

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

The canonical SMILES for (3S,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,14-diethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is CC[C@H]1OC(=O)[C@@](C)(CC)[C@@H](OC2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[C@@H](C)C[C@@H](N(C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.

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

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

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

(3S,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,14-diethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 761.99 g/mol, XLogP of 2.57, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3,14-diethyl-7,12,13-trihydroxy-4-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 139777380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).