(1S,2R,6S,7S,8R,11R)-15-[2-[6-amino-8-(pyridin-3-ylamino)purin-9-yl]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione;2-chlorobuta-1,3-diene

C56H85ClN8O13S — CID 143843481

About (1S,2R,6S,7S,8R,11R)-15-[2-[6-amino-8-(pyridin-3-ylamino)purin-9-yl]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione;2-chlorobuta-1,3-diene

(1S,2R,6S,7S,8R,11R)-15-[2-[6-amino-8-(pyridin-3-ylamino)purin-9-yl]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione;2-chlorobuta-1,3-diene (PubChem CID 143843481) has the molecular formula C56H85ClN8O13S and a molecular weight of 1145.86 g/mol. Its IUPAC name is (1S,2R,6S,7S,8R,11R)-15-[2-[6-amino-8-(pyridin-3-ylamino)purin-9-yl]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione;2-chlorobuta-1,3-diene.

Molecular Properties

• Compound Name: (1S,2R,6S,7S,8R,11R)-15-[2-[6-amino-8-(pyridin-3-ylamino)purin-9-yl]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione;2-chlorobuta-1,3-diene
• PubChem CID: 143843481
• Molecular Formula: C56H85ClN8O13S
• Molecular Weight: 1145.86 g/mol
• Exact Mass: 1144.56
• IUPAC Name: (1S,2R,6S,7S,8R,11R)-15-[2-[6-amino-8-(pyridin-3-ylamino)purin-9-yl]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione;2-chlorobuta-1,3-diene
• SMILES: C=CC(=C)Cl.CC[C@H]1OC(=O)C(C)[C@@H](OC2CC(C)(OC)[C@@H](O)C(C)O2)[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(SCCn3c(Nc4cccnc4)nc4c(N)ncnc43)C(=O)O[C@@]21C
• InChI: InChI=1S/C52H80N8O13S.C4H5Cl/c1-15-34-52(10)36(41(47(65)73-52)74-20-19-60-45-37(44(53)55-25-56-45)58-49(60)57-32-17-16-18-54-24-32)28(4)38(61)26(2)22-51(9,67-14)43(72-48-39(62)33(59(11)12)21-27(3)68-48)29(5)40(30(6)46(64)70-34)71-35-23-50(8,66-13)42(63)31(7)69-35;1-3-4(2)5/h16-18,24-31,33-36,39-43,48,62-63H,15,19-23H2,1-14H3,(H,57,58)(H2,53,55,56);3H,1-2H2/t26-,27?,28?,29+,30?,31?,33?,34-,35?,36?,39-,40+,41?,42+,43-,48+,50?,51?,52-;/m1./s1
• InChIKey: CGHCCUMPHKXHSV-BYRYVFEGSA-N
• XLogP: 6.85
• TPSA: 263.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.86
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S,8R,11R)-15-[2-[6-amino-8-(pyridin-3-ylamino)purin-9-yl]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione;2-chlorobuta-1,3-diene?

The IUPAC name of (1S,2R,6S,7S,8R,11R)-15-[2-[6-amino-8-(pyridin-3-ylamino)purin-9-yl]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione;2-chlorobuta-1,3-diene (CID 143843481) is (1S,2R,6S,7S,8R,11R)-15-[2-[6-amino-8-(pyridin-3-ylamino)purin-9-yl]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione;2-chlorobuta-1,3-diene.

What is the SMILES notation for (1S,2R,6S,7S,8R,11R)-15-[2-[6-amino-8-(pyridin-3-ylamino)purin-9-yl]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione;2-chlorobuta-1,3-diene?

The canonical SMILES for (1S,2R,6S,7S,8R,11R)-15-[2-[6-amino-8-(pyridin-3-ylamino)purin-9-yl]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione;2-chlorobuta-1,3-diene is C=CC(=C)Cl.CC[C@H]1OC(=O)C(C)[C@@H](OC2CC(C)(OC)[C@@H](O)C(C)O2)[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(SCCn3c(Nc4cccnc4)nc4c(N)ncnc43)C(=O)O[C@@]21C.

What is the InChIKey of (1S,2R,6S,7S,8R,11R)-15-[2-[6-amino-8-(pyridin-3-ylamino)purin-9-yl]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione;2-chlorobuta-1,3-diene?

The InChIKey is CGHCCUMPHKXHSV-BYRYVFEGSA-N. The full InChI is InChI=1S/C52H80N8O13S.C4H5Cl/c1-15-34-52(10)36(41(47(65)73-52)74-20-19-60-45-37(44(53)55-25-56-45)58-49(60)57-32-17-16-18-54-24-32)28(4)38(61)26(2)22-51(9,67-14)43(72-48-39(62)33(59(11)12)21-27(3)68-48)29(5)40(30(6)46(64)70-34)71-35-23-50(8,66-13)42(63)31(7)69-35;1-3-4(2)5/h16-18,24-31,33-36,39-43,48,62-63H,15,19-23H2,1-14H3,(H,57,58)(H2,53,55,56);3H,1-2H2/t26-,27?,28?,29+,30?,31?,33?,34-,35?,36?,39-,40+,41?,42+,43-,48+,50?,51?,52-;/m1./s1.

What are the key properties of (1S,2R,6S,7S,8R,11R)-15-[2-[6-amino-8-(pyridin-3-ylamino)purin-9-yl]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione;2-chlorobuta-1,3-diene?

(1S,2R,6S,7S,8R,11R)-15-[2-[6-amino-8-(pyridin-3-ylamino)purin-9-yl]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione;2-chlorobuta-1,3-diene has a molecular weight of 1145.86 g/mol, XLogP of 6.85, 15 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6S,7S,8R,11R)-15-[2-[6-amino-8-(pyridin-3-ylamino)purin-9-yl]ethylsulfanyl]-8-[(2S,3R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-6-[(5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-3,17-dioxabicyclo[12.3.0]heptadecane-4,12,16-trione;2-chlorobuta-1,3-diene is sourced from PubChem (CID 143843481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).