(2R,3R,6R,7S,8S,10R,16S,17E,18R)-9-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S)-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: (2R,3R,6R,7S,8S,10R,16S,17E,18R)-9-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S)-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 (2R,3R,6R,7S,8S,10R,16S,17E,18R)-9-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S)-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

(2R,3R,6R,7S,8S,10R,16S,17E,18R)-9-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S)-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 172971177) has the molecular formula C45H78N2O13 and a molecular weight of 855.12 g/mol. Its IUPAC name is (2R,3R,6R,7S,8S,10R,16S,17E,18R)-9-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S)-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	(2R,3R,6R,7S,8S,10R,16S,17E,18R)-9-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S)-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	172971177
Molecular Formula	C45H78N2O13
Molecular Weight	855.12 g/mol
Exact Mass	854.55
IUPAC Name	(2R,3R,6R,7S,8S,10R,16S,17E,18R)-9-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S)-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)O[C@@H](OC2[C@@H](C)[C@H](OC3C[C@@](C)(OC)[C@@H](O)C(C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)C3OCC(=C)CO[C@]2(C)C[C@@H](C)/C(=N\O)[C@@H]3C)[C@@H]1O
InChI	InChI=1S/C44H74N2O13.CH4/c1-15-17-18-46(13)31-19-26(5)55-41(35(31)47)59-38-28(7)36(58-33-21-42(10,52-14)37(48)30(9)56-33)29(8)40(49)57-32(16-2)44(12,50)39-27(6)34(45-51)25(4)20-43(38,11)54-23-24(3)22-53-39;/h1,25-33,35-39,41,47-48,50-51H,3,16-23H2,2,4-14H3;1H4/b45-34+;/t25-,26-,27+,28+,29-,30?,31+,32-,33?,35-,36+,37+,38?,39?,41+,42-,43-,44-;/m1./s1
InChIKey	RWEFQEBNEZRTHC-YNSVTWEISA-N
XLogP	4.69
TPSA	187.43 Å²
H-Bond Donors	4
H-Bond Acceptors	15
Rotatable Bonds	9
Heavy Atoms	60
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.12
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 (2R,3R,6R,7S,8S,10R,16S,17E,18R)-9-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S)-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 (2R,3R,6R,7S,8S,10R,16S,17E,18R)-9-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S)-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 (2R,3R,6R,7S,8S,10R,16S,17E,18R)-9-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S)-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 172971177) is (2R,3R,6R,7S,8S,10R,16S,17E,18R)-9-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S)-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 (2R,3R,6R,7S,8S,10R,16S,17E,18R)-9-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S)-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 (2R,3R,6R,7S,8S,10R,16S,17E,18R)-9-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S)-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)O[C@@H](OC2[C@@H](C)[C@H](OC3C[C@@](C)(OC)[C@@H](O)C(C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)C3OCC(=C)CO[C@]2(C)C[C@@H](C)/C(=N\O)[C@@H]3C)[C@@H]1O.

What is the InChIKey of (2R,3R,6R,7S,8S,10R,16S,17E,18R)-9-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S)-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 RWEFQEBNEZRTHC-YNSVTWEISA-N. The full InChI is InChI=1S/C44H74N2O13.CH4/c1-15-17-18-46(13)31-19-26(5)55-41(35(31)47)59-38-28(7)36(58-33-21-42(10,52-14)37(48)30(9)56-33)29(8)40(49)57-32(16-2)44(12,50)39-27(6)34(45-51)25(4)20-43(38,11)54-23-24(3)22-53-39;/h1,25-33,35-39,41,47-48,50-51H,3,16-23H2,2,4-14H3;1H4/b45-34+;/t25-,26-,27+,28+,29-,30?,31+,32-,33?,35-,36+,37+,38?,39?,41+,42-,43-,44-;/m1./s1.

What are the key properties of (2R,3R,6R,7S,8S,10R,16S,17E,18R)-9-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S)-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 (2R,3R,6R,7S,8S,10R,16S,17E,18R)-9-[(2S,3R,4S,6R)-4-[but-3-ynyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-17-hydroxyimino-7-[(4R,5S)-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 172971177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).