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

C35H63NO13 — CID 131770007

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

(3R,4R,5S,6S,7S,9S,11R,12S,13R,14S)-6-[(2R,3S,4R,6S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 131770007) has the molecular formula C35H63NO13 and a molecular weight of 705.88 g/mol. Its IUPAC name is (3R,4R,5S,6S,7S,9S,11R,12S,13R,14S)-6-[(2R,3S,4R,6S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2S,4S,5R,6R)-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: (3R,4R,5S,6S,7S,9S,11R,12S,13R,14S)-6-[(2R,3S,4R,6S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
• PubChem CID: 131770007
• Molecular Formula: C35H63NO13
• Molecular Weight: 705.88 g/mol
• Exact Mass: 705.43
• IUPAC Name: (3R,4R,5S,6S,7S,9S,11R,12S,13R,14S)-6-[(2R,3S,4R,6S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2S,4S,5R,6R)-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@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N)[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/C35H63NO13/c1-12-23-35(10,43)28(39)18(4)25(37)16(2)14-33(8,42)30(49-32-26(38)22(36)13-17(3)45-32)19(5)27(20(6)31(41)47-23)48-24-15-34(9,44-11)29(40)21(7)46-24/h16-24,26-30,32,38-40,42-43H,12-15,36H2,1-11H3/t16-,17-,18-,19-,20+,21+,22+,23-,24+,26-,27+,28-,29+,30-,32+,33-,34-,35-/m0/s1
• InChIKey: NAZBWJMUFFNFTC-RDEJFGNWSA-N
• XLogP: 1.18
• TPSA: 216.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.88
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6S,7S,9S,11R,12S,13R,14S)-6-[(2R,3S,4R,6S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2S,4S,5R,6R)-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 (3R,4R,5S,6S,7S,9S,11R,12S,13R,14S)-6-[(2R,3S,4R,6S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione (CID 131770007) is (3R,4R,5S,6S,7S,9S,11R,12S,13R,14S)-6-[(2R,3S,4R,6S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2S,4S,5R,6R)-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 (3R,4R,5S,6S,7S,9S,11R,12S,13R,14S)-6-[(2R,3S,4R,6S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2S,4S,5R,6R)-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 (3R,4R,5S,6S,7S,9S,11R,12S,13R,14S)-6-[(2R,3S,4R,6S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2S,4S,5R,6R)-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@H](C)[C@H](O[C@@H]2C[C@](C)(OC)[C@H](O)[C@@H](C)O2)[C@H](C)[C@H](O[C@H]2O[C@@H](C)C[C@@H](N)[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 (3R,4R,5S,6S,7S,9S,11R,12S,13R,14S)-6-[(2R,3S,4R,6S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione?

The InChIKey is NAZBWJMUFFNFTC-RDEJFGNWSA-N. The full InChI is InChI=1S/C35H63NO13/c1-12-23-35(10,43)28(39)18(4)25(37)16(2)14-33(8,42)30(49-32-26(38)22(36)13-17(3)45-32)19(5)27(20(6)31(41)47-23)48-24-15-34(9,44-11)29(40)21(7)46-24/h16-24,26-30,32,38-40,42-43H,12-15,36H2,1-11H3/t16-,17-,18-,19-,20+,21+,22+,23-,24+,26-,27+,28-,29+,30-,32+,33-,34-,35-/m0/s1.

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

(3R,4R,5S,6S,7S,9S,11R,12S,13R,14S)-6-[(2R,3S,4R,6S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2S,4S,5R,6R)-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 705.88 g/mol, XLogP of 1.18, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S,6S,7S,9S,11R,12S,13R,14S)-6-[(2R,3S,4R,6S)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2S,4S,5R,6R)-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 131770007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).