[(2S,3R,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate — IUPAC name, SMILES, InChIKey & properties

Name: [(2S,3R,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(2S,3R,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate

[(2S,3R,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate (PubChem CID 58166202) has the molecular formula C62H88Cl2N2O17S and a molecular weight of 1236.36 g/mol. Its IUPAC name is [(2S,3R,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name	[(2S,3R,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
PubChem CID	58166202
Molecular Formula	C62H88Cl2N2O17S
Molecular Weight	1236.36 g/mol
Exact Mass	1234.52
IUPAC Name	[(2S,3R,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
SMILES	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C=C[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](SCCN(Cc3c(Cl)cncc3Cl)c3ccc(OC)c(OC4CCCC4)c3)C(=O)O[C@@]21C
InChI	InChI=1S/C62H88Cl2N2O17S/c1-16-49-62(12)51(54(58(71)83-62)84-26-25-66(32-43-44(63)30-65-31-45(43)64)41-22-24-46(72-13)48(27-41)79-42-19-17-18-20-42)35(4)52(69)33(2)28-60(10,73-14)55(82-59-47(77-39(8)67)23-21-34(3)75-59)36(5)53(37(6)57(70)80-49)81-50-29-61(11,74-15)56(38(7)76-50)78-40(9)68/h21-24,27,30-31,33-38,42,47,49-51,53-56,59H,16-20,25-26,28-29,32H2,1-15H3/t33-,34-,35-,36+,37-,38+,47-,49-,50+,51+,53+,54+,55-,56+,59+,60-,61-,62-/m1/s1
InChIKey	LPCZFIGLWREPMQ-MXVGKBRTSA-N
XLogP	10.48
TPSA	212.24 Å²
H-Bond Donors
H-Bond Acceptors	20
Rotatable Bonds	19
Heavy Atoms	84
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1236.36
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,3R,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?

The IUPAC name of [(2S,3R,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate (CID 58166202) is [(2S,3R,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate.

What is the SMILES notation for [(2S,3R,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?

The canonical SMILES for [(2S,3R,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C=C[C@H]2OC(C)=O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2[C@H](SCCN(Cc3c(Cl)cncc3Cl)c3ccc(OC)c(OC4CCCC4)c3)C(=O)O[C@@]21C.

What is the InChIKey of [(2S,3R,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?

The InChIKey is LPCZFIGLWREPMQ-MXVGKBRTSA-N. The full InChI is InChI=1S/C62H88Cl2N2O17S/c1-16-49-62(12)51(54(58(71)83-62)84-26-25-66(32-43-44(63)30-65-31-45(43)64)41-22-24-46(72-13)48(27-41)79-42-19-17-18-20-42)35(4)52(69)33(2)28-60(10,73-14)55(82-59-47(77-39(8)67)23-21-34(3)75-59)36(5)53(37(6)57(70)80-49)81-50-29-61(11,74-15)56(38(7)76-50)78-40(9)68/h21-24,27,30-31,33-38,42,47,49-51,53-56,59H,16-20,25-26,28-29,32H2,1-15H3/t33-,34-,35-,36+,37-,38+,47-,49-,50+,51+,53+,54+,55-,56+,59+,60-,61-,62-/m1/s1.

What are the key properties of [(2S,3R,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate?

Where does this data come from?

All data for [(2S,3R,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R,15S)-6-[(2R,4R,5S,6S)-5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-3,6-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 58166202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).