(3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-10-dimethylphosphorylimino-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one

C43H78NO10P — CID 91021586

About (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-10-dimethylphosphorylimino-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one

(3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-10-dimethylphosphorylimino-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one (PubChem CID 91021586) has the molecular formula C43H78NO10P and a molecular weight of 800.07 g/mol. Its IUPAC name is (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-10-dimethylphosphorylimino-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-10-dimethylphosphorylimino-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one
• PubChem CID: 91021586
• Molecular Formula: C43H78NO10P
• Molecular Weight: 800.07 g/mol
• Exact Mass: 799.54
• IUPAC Name: (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-10-dimethylphosphorylimino-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one
• SMILES: C=CCO[C@@]1(C)C[C@@H](C)C(=NP(C)(C)=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](C)[C@H]1C
• InChI: InChI=1S/C43H78NO10P/c1-18-20-49-42(14)22-25(4)35(44-55(16,17)48)28(7)37(45)43(15,47)33(19-2)52-39(46)30(9)36(53-34-23-41(12,13)31(10)32(11)51-34)29(8)38(42)54-40-27(6)24(3)21-26(5)50-40/h18,24-34,36-38,40,45,47H,1,19-23H2,2-17H3/t24-,25+,26+,27+,28-,29-,30+,31-,32-,33+,34-,36-,37+,38+,40-,42-,43+/m0/s1
• InChIKey: KJUPTUYEDUDGFD-XZBLUKEASA-N
• XLogP: 8.28
• TPSA: 142.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.07
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-10-dimethylphosphorylimino-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one?

The IUPAC name of (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-10-dimethylphosphorylimino-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one (CID 91021586) is (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-10-dimethylphosphorylimino-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one.

What is the SMILES notation for (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-10-dimethylphosphorylimino-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one?

The canonical SMILES for (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-10-dimethylphosphorylimino-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one is C=CCO[C@@]1(C)C[C@@H](C)C(=NP(C)(C)=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(C)[C@@H](C)[C@H](C)O2)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H](C)[C@H]1C.

What is the InChIKey of (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-10-dimethylphosphorylimino-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one?

The InChIKey is KJUPTUYEDUDGFD-XZBLUKEASA-N. The full InChI is InChI=1S/C43H78NO10P/c1-18-20-49-42(14)22-25(4)35(44-55(16,17)48)28(7)37(45)43(15,47)33(19-2)52-39(46)30(9)36(53-34-23-41(12,13)31(10)32(11)51-34)29(8)38(42)54-40-27(6)24(3)21-26(5)50-40/h18,24-34,36-38,40,45,47H,1,19-23H2,2-17H3/t24-,25+,26+,27+,28-,29-,30+,31-,32-,33+,34-,36-,37+,38+,40-,42-,43+/m0/s1.

What are the key properties of (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-10-dimethylphosphorylimino-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one?

(3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-10-dimethylphosphorylimino-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one has a molecular weight of 800.07 g/mol, XLogP of 8.28, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5S,6R,7S,9R,11S,12R,13S,14R)-10-dimethylphosphorylimino-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-7-prop-2-enoxy-4-[(2S,5R,6S)-4,4,5,6-tetramethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3,4,6-trimethyloxan-2-yl]oxy-oxacyclotetradecan-2-one is sourced from PubChem (CID 91021586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).