(1R,2R,3R,6S,7S,8R,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;methane — IUPAC name, SMILES, InChIKey & properties

Name: (1R,2R,3R,6S,7S,8R,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;methane — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (1R,2R,3R,6S,7S,8R,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;methane

(1R,2R,3R,6S,7S,8R,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;methane (PubChem CID 172921528) has the molecular formula C46H79FN2O12 and a molecular weight of 871.14 g/mol. Its IUPAC name is (1R,2R,3R,6S,7S,8R,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;methane.

Molecular Properties

Compound Name	(1R,2R,3R,6S,7S,8R,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;methane
PubChem CID	172921528
Molecular Formula	C46H79FN2O12
Molecular Weight	871.14 g/mol
Exact Mass	870.56
IUPAC Name	(1R,2R,3R,6S,7S,8R,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;methane
SMILES	C.C#CCCN(C)[C@H]1C[C@@H](C)OC(O[C@@H]2[C@@H](C)[C@H](OC3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@](C)(F)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H]3OCC(=C)CO[C@]2(C)C[C@@H](C)/C(=N\O)[C@@H]3C)[C@@H]1C
InChI	InChI=1S/C45H75FN2O12.CH4/c1-16-18-19-48(14)32-20-27(5)56-40(28(32)6)60-37-30(8)38(59-34-22-42(10,53-15)36(49)31(9)57-34)44(12,46)41(50)58-33(17-2)45(13,51)39-29(7)35(47-52)26(4)21-43(37,11)55-24-25(3)23-54-39;/h1,26-34,36-40,49,51-52H,3,17-24H2,2,4-15H3;1H4/b47-35+;/t26-,27-,28-,29+,30-,31+,32+,33-,34?,36+,37-,38+,39-,40?,42-,43-,44+,45-;/m1./s1
InChIKey	FMLVHVHFBLUVIS-VTPMTXNLSA-N
XLogP	6.06
TPSA	167.20 Å²
H-Bond Donors	3
H-Bond Acceptors	14
Rotatable Bonds	9
Heavy Atoms	61
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.14
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (1R,2R,3R,6S,7S,8R,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,6S,7S,8R,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;methane?

The IUPAC name of (1R,2R,3R,6S,7S,8R,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;methane (CID 172921528) is (1R,2R,3R,6S,7S,8R,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;methane.

What is the SMILES notation for (1R,2R,3R,6S,7S,8R,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;methane?

The canonical SMILES for (1R,2R,3R,6S,7S,8R,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;methane is C.C#CCCN(C)[C@H]1C[C@@H](C)OC(O[C@@H]2[C@@H](C)[C@H](OC3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@](C)(F)C(=O)O[C@H](CC)[C@@](C)(O)[C@@H]3OCC(=C)CO[C@]2(C)C[C@@H](C)/C(=N\O)[C@@H]3C)[C@@H]1C.

What is the InChIKey of (1R,2R,3R,6S,7S,8R,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;methane?

The InChIKey is FMLVHVHFBLUVIS-VTPMTXNLSA-N. The full InChI is InChI=1S/C45H75FN2O12.CH4/c1-16-18-19-48(14)32-20-27(5)56-40(28(32)6)60-37-30(8)38(59-34-22-42(10,53-15)36(49)31(9)57-34)44(12,46)41(50)58-33(17-2)45(13,51)39-29(7)35(47-52)26(4)21-43(37,11)55-24-25(3)23-54-39;/h1,26-34,36-40,49,51-52H,3,17-24H2,2,4-15H3;1H4/b47-35+;/t26-,27-,28-,29+,30-,31+,32+,33-,34?,36+,37-,38+,39-,40?,42-,43-,44+,45-;/m1./s1.

What are the key properties of (1R,2R,3R,6S,7S,8R,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;methane?

Where does this data come from?

All data for (1R,2R,3R,6S,7S,8R,9R,10R,16S,17E,18R)-9-[(3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3,6-dimethyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-17-hydroxyimino-7-[(4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,16,18-hexamethyl-13-methylidene-4,11,15-trioxabicyclo[8.5.4]nonadecan-5-one;methane is sourced from PubChem (CID 172921528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).