(1S,2R,5R,7R,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C52H75Cl2N3O11S — CID 143843500

About (1S,2R,5R,7R,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5R,7R,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 143843500) has the molecular formula C52H75Cl2N3O11S and a molecular weight of 1021.15 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 143843500
• Molecular Formula: C52H75Cl2N3O11S
• Molecular Weight: 1021.15 g/mol
• Exact Mass: 1019.45
• IUPAC Name: (1S,2R,5R,7R,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2C[C@@H](N(C)C)C[C@@H](C)O2)[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/C52H75Cl2N3O11S/c1-13-42-52(8)44(31(4)45(58)29(2)25-51(7,63-12)48(32(5)46(59)33(6)49(60)66-42)67-43-24-35(56(9)10)22-30(3)64-43)47(50(61)68-52)69-21-20-57(28-37-38(53)26-55-27-39(37)54)34-18-19-40(62-11)41(23-34)65-36-16-14-15-17-36/h18-19,23,26-27,29-33,35-36,42-44,47-48H,13-17,20-22,24-25,28H2,1-12H3/t29-,30-,31-,32+,33-,35+,42-,43?,44+,47+,48-,51-,52-/m1/s1
• InChIKey: QYDCUJPAMLEISN-WQTBAMKPSA-N
• XLogP: 9.41
• TPSA: 152.26 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.15
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2R,5R,7R,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 143843500) is (1S,2R,5R,7R,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1S,2R,5R,7R,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2R,5R,7R,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2C[C@@H](N(C)C)C[C@@H](C)O2)[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 (1S,2R,5R,7R,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is QYDCUJPAMLEISN-WQTBAMKPSA-N. The full InChI is InChI=1S/C52H75Cl2N3O11S/c1-13-42-52(8)44(31(4)45(58)29(2)25-51(7,63-12)48(32(5)46(59)33(6)49(60)66-42)67-43-24-35(56(9)10)22-30(3)64-43)47(50(61)68-52)69-21-20-57(28-37-38(53)26-55-27-39(37)54)34-18-19-40(62-11)41(23-34)65-36-16-14-15-17-36/h18-19,23,26-27,29-33,35-36,42-44,47-48H,13-17,20-22,24-25,28H2,1-12H3/t29-,30-,31-,32+,33-,35+,42-,43?,44+,47+,48-,51-,52-/m1/s1.

What are the key properties of (1S,2R,5R,7R,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2R,5R,7R,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 1021.15 g/mol, XLogP of 9.41, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,9R,11R,13R,14R,15S)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 143843500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).