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

C37H67NO13S — CID 139744483

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

(3S,4S,5R,6R,7R,9R,11R,12R,13S,14R)-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-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-3-sulfanyl-oxacyclotetradecane-2,10-dione (PubChem CID 139744483) has the molecular formula C37H67NO13S and a molecular weight of 766.00 g/mol. Its IUPAC name is (3S,4S,5R,6R,7R,9R,11R,12R,13S,14R)-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-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-3-sulfanyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

• Compound Name: (3S,4S,5R,6R,7R,9R,11R,12R,13S,14R)-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-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-3-sulfanyl-oxacyclotetradecane-2,10-dione
• PubChem CID: 139744483
• Molecular Formula: C37H67NO13S
• Molecular Weight: 766.00 g/mol
• Exact Mass: 765.43
• IUPAC Name: (3S,4S,5R,6R,7R,9R,11R,12R,13S,14R)-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-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-3-sulfanyl-oxacyclotetradecane-2,10-dione
• SMILES: CC[C@H]1OC(=O)[C@@](C)(S)[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/C37H67NO13S/c1-14-24-36(9,45)28(41)20(4)26(39)18(2)16-34(7,44)30(51-32-27(40)23(38(11)12)15-19(3)47-32)21(5)31(37(10,52)33(43)49-24)50-25-17-35(8,46-13)29(42)22(6)48-25/h18-25,27-32,40-42,44-45,52H,14-17H2,1-13H3/t18-,19+,20+,21-,22+,23-,24-,25?,27+,28-,29+,30-,31+,32?,34-,35-,36-,37+/m1/s1
• InChIKey: SPWALCGDGMLMGO-POYKYAJVSA-N
• XLogP: 1.84
• TPSA: 193.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.00
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3S,4S,5R,6R,7R,9R,11R,12R,13S,14R)-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-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-3-sulfanyl-oxacyclotetradecane-2,10-dione (CID 139744483) is (3S,4S,5R,6R,7R,9R,11R,12R,13S,14R)-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-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-3-sulfanyl-oxacyclotetradecane-2,10-dione.

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

The canonical SMILES for (3S,4S,5R,6R,7R,9R,11R,12R,13S,14R)-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-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-3-sulfanyl-oxacyclotetradecane-2,10-dione is CC[C@H]1OC(=O)[C@@](C)(S)[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,5R,6R,7R,9R,11R,12R,13S,14R)-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-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-3-sulfanyl-oxacyclotetradecane-2,10-dione?

The InChIKey is SPWALCGDGMLMGO-POYKYAJVSA-N. The full InChI is InChI=1S/C37H67NO13S/c1-14-24-36(9,45)28(41)20(4)26(39)18(2)16-34(7,44)30(51-32-27(40)23(38(11)12)15-19(3)47-32)21(5)31(37(10,52)33(43)49-24)50-25-17-35(8,46-13)29(42)22(6)48-25/h18-25,27-32,40-42,44-45,52H,14-17H2,1-13H3/t18-,19+,20+,21-,22+,23-,24-,25?,27+,28-,29+,30-,31+,32?,34-,35-,36-,37+/m1/s1.

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

(3S,4S,5R,6R,7R,9R,11R,12R,13S,14R)-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-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-3-sulfanyl-oxacyclotetradecane-2,10-dione has a molecular weight of 766.00 g/mol, XLogP of 1.84, 7 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R,6R,7R,9R,11R,12R,13S,14R)-6-[(3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-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-3-sulfanyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 139744483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).