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

C34H61NO13 — CID 11563833

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

(3R,4S,5S,6R,7R,11R,13S,14R)-6-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,10-dione (PubChem CID 11563833) has the molecular formula C34H61NO13 and a molecular weight of 691.86 g/mol. Its IUPAC name is (3R,4S,5S,6R,7R,11R,13S,14R)-6-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,10-dione.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7R,11R,13S,14R)-6-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,10-dione
• PubChem CID: 11563833
• Molecular Formula: C34H61NO13
• Molecular Weight: 691.86 g/mol
• Exact Mass: 691.41
• IUPAC Name: (3R,4S,5S,6R,7R,11R,13S,14R)-6-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,11,13-pentamethyl-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)CCC(=O)[C@H](C)C(O)[C@]1(C)O
• InChI: InChI=1S/C34H61NO13/c1-11-23-34(9,42)27(38)17(3)22(36)12-13-32(7,41)29(48-31-25(37)21(35)14-16(2)44-31)18(4)26(19(5)30(40)46-23)47-24-15-33(8,43-10)28(39)20(6)45-24/h16-21,23-29,31,37-39,41-42H,11-15,35H2,1-10H3/t16-,17+,18+,19-,20+,21+,23-,24+,25-,26+,27?,28+,29-,31+,32-,33-,34-/m1/s1
• InChIKey: RXYPUCBFYUTHFJ-IZSXLQNASA-N
• XLogP: 0.94
• TPSA: 216.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.86
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (3R,4S,5S,6R,7R,11R,13S,14R)-6-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,10-dione (CID 11563833) is (3R,4S,5S,6R,7R,11R,13S,14R)-6-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,10-dione.

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

The canonical SMILES for (3R,4S,5S,6R,7R,11R,13S,14R)-6-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,11,13-pentamethyl-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)CCC(=O)[C@H](C)C(O)[C@]1(C)O.

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

The InChIKey is RXYPUCBFYUTHFJ-IZSXLQNASA-N. The full InChI is InChI=1S/C34H61NO13/c1-11-23-34(9,42)27(38)17(3)22(36)12-13-32(7,41)29(48-31-25(37)21(35)14-16(2)44-31)18(4)26(19(5)30(40)46-23)47-24-15-33(8,43-10)28(39)20(6)45-24/h16-21,23-29,31,37-39,41-42H,11-15,35H2,1-10H3/t16-,17+,18+,19-,20+,21+,23-,24+,25-,26+,27?,28+,29-,31+,32-,33-,34-/m1/s1.

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

(3R,4S,5S,6R,7R,11R,13S,14R)-6-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,10-dione has a molecular weight of 691.86 g/mol, XLogP of 0.94, 6 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7R,11R,13S,14R)-6-[(2S,3R,4S,6R)-4-amino-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,11,13-pentamethyl-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 11563833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).