(1S,2R,7R,8R,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-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

C52H75Cl2N3O12S — CID 143843480

About (1S,2R,7R,8R,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-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,7R,8R,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-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 143843480) has the molecular formula C52H75Cl2N3O12S and a molecular weight of 1037.15 g/mol. Its IUPAC name is (1S,2R,7R,8R,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-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,7R,8R,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-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: 143843480
• Molecular Formula: C52H75Cl2N3O12S
• Molecular Weight: 1037.15 g/mol
• Exact Mass: 1035.44
• IUPAC Name: (1S,2R,7R,8R,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-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(C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)[C@H]2O)C(C)(OC)C[C@@H](C)C(=O)C(C)C2C(SCCN(Cc3c(Cl)cncc3Cl)c3ccc(OC)c(OC4CCCC4)c3)C(=O)O[C@@]21C
• InChI: InChI=1S/C52H75Cl2N3O12S/c1-13-41-52(8)42(30(4)43(58)28(2)24-51(7,64-12)47(31(5)44(59)32(6)48(61)67-41)68-50-45(60)38(56(9)10)22-29(3)65-50)46(49(62)69-52)70-21-20-57(27-35-36(53)25-55-26-37(35)54)33-18-19-39(63-11)40(23-33)66-34-16-14-15-17-34/h18-19,23,25-26,28-32,34,38,41-42,45-47,50,60H,13-17,20-22,24,27H2,1-12H3/t28-,29?,30?,31+,32?,38?,41-,42?,45-,46?,47-,50+,51?,52-/m1/s1
• InChIKey: YTGPBVLNCHHFCB-KBQUNPGXSA-N
• XLogP: 8.38
• TPSA: 172.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.15
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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,7R,8R,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-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,7R,8R,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-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 143843480) is (1S,2R,7R,8R,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-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,7R,8R,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-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,7R,8R,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-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(C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(N(C)C)[C@H]2O)C(C)(OC)C[C@@H](C)C(=O)C(C)C2C(SCCN(Cc3c(Cl)cncc3Cl)c3ccc(OC)c(OC4CCCC4)c3)C(=O)O[C@@]21C.

What is the InChIKey of (1S,2R,7R,8R,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-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 YTGPBVLNCHHFCB-KBQUNPGXSA-N. The full InChI is InChI=1S/C52H75Cl2N3O12S/c1-13-41-52(8)42(30(4)43(58)28(2)24-51(7,64-12)47(31(5)44(59)32(6)48(61)67-41)68-50-45(60)38(56(9)10)22-29(3)65-50)46(49(62)69-52)70-21-20-57(27-35-36(53)25-55-26-37(35)54)33-18-19-39(63-11)40(23-33)66-34-16-14-15-17-34/h18-19,23,25-26,28-32,34,38,41-42,45-47,50,60H,13-17,20-22,24,27H2,1-12H3/t28-,29?,30?,31+,32?,38?,41-,42?,45-,46?,47-,50+,51?,52-/m1/s1.

What are the key properties of (1S,2R,7R,8R,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-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,7R,8R,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-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 1037.15 g/mol, XLogP of 8.38, 15 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,7R,8R,11R)-15-[2-[3-cyclopentyloxy-N-[(3,5-dichloro-4-pyridinyl)methyl]-4-methoxyanilino]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-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 143843480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).