(3R,4S,5R,6R,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one

C34H62N2O10 — CID 121370487

About (3R,4S,5R,6R,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one

(3R,4S,5R,6R,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one (PubChem CID 121370487) has the molecular formula C34H62N2O10 and a molecular weight of 658.87 g/mol. Its IUPAC name is (3R,4S,5R,6R,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: (3R,4S,5R,6R,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one
• PubChem CID: 121370487
• Molecular Formula: C34H62N2O10
• Molecular Weight: 658.87 g/mol
• Exact Mass: 658.44
• IUPAC Name: (3R,4S,5R,6R,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one
• 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](C)[C@](C)(O)C[C@@H](C)/C(=N\OC2CCNC2)[C@H](C)[C@H](O)[C@]1(C)O
• InChI: InChI=1S/C34H62N2O10/c1-12-25-34(10,41)29(37)20(4)27(36-46-24-13-14-35-17-24)18(2)15-32(8,40)22(6)19(3)28(21(5)31(39)44-25)45-26-16-33(9,42-11)30(38)23(7)43-26/h18-26,28-30,35,37-38,40-41H,12-17H2,1-11H3/b36-27+/t18-,19-,20+,21-,22-,23+,24?,25-,26+,28+,29+,30+,32-,33-,34-/m1/s1
• InChIKey: CIJMUJNKSARMMB-WEQLSTKNSA-N
• XLogP: 2.78
• TPSA: 168.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.87
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one?

The IUPAC name of (3R,4S,5R,6R,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one (CID 121370487) is (3R,4S,5R,6R,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one.

What is the SMILES notation for (3R,4S,5R,6R,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one?

The canonical SMILES for (3R,4S,5R,6R,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one 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](C)[C@](C)(O)C[C@@H](C)/C(=N\OC2CCNC2)[C@H](C)[C@H](O)[C@]1(C)O.

What is the InChIKey of (3R,4S,5R,6R,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one?

The InChIKey is CIJMUJNKSARMMB-WEQLSTKNSA-N. The full InChI is InChI=1S/C34H62N2O10/c1-12-25-34(10,41)29(37)20(4)27(36-46-24-13-14-35-17-24)18(2)15-32(8,40)22(6)19(3)28(21(5)31(39)44-25)45-26-16-33(9,42-11)30(38)23(7)43-26/h18-26,28-30,35,37-38,40-41H,12-17H2,1-11H3/b36-27+/t18-,19-,20+,21-,22-,23+,24?,25-,26+,28+,29+,30+,32-,33-,34-/m1/s1.

What are the key properties of (3R,4S,5R,6R,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one?

(3R,4S,5R,6R,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one has a molecular weight of 658.87 g/mol, XLogP of 2.78, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5R,6R,7R,9R,10E,11S,12S,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,7,9,11,13-heptamethyl-10-pyrrolidin-3-yloxyimino-oxacyclotetradecan-2-one is sourced from PubChem (CID 121370487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).