[(1S,3S,7R,10S,11S,12R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]sulfanylpropan-2-ylsulfanyl]propanoate

C42H61N3O10S3 — CID 169279943

About [(1S,3S,7R,10S,11S,12R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]sulfanylpropan-2-ylsulfanyl]propanoate

[(1S,3S,7R,10S,11S,12R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]sulfanylpropan-2-ylsulfanyl]propanoate (PubChem CID 169279943) has the molecular formula C42H61N3O10S3 and a molecular weight of 864.16 g/mol. Its IUPAC name is [(1S,3S,7R,10S,11S,12R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]sulfanylpropan-2-ylsulfanyl]propanoate.

Molecular Properties

• Compound Name: [(1S,3S,7R,10S,11S,12R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]sulfanylpropan-2-ylsulfanyl]propanoate
• PubChem CID: 169279943
• Molecular Formula: C42H61N3O10S3
• Molecular Weight: 864.16 g/mol
• Exact Mass: 863.35
• IUPAC Name: [(1S,3S,7R,10S,11S,12R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]sulfanylpropan-2-ylsulfanyl]propanoate
• SMILES: C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2OC2(C)CCC[C@@H](C)[C@H](OC(=O)CCSC(C)(C)SCCC(=O)NCCN2C(=O)C=CC2=O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1
• InChI: InChI=1S/C42H61N3O10S3/c1-25-11-10-16-42(9)32(55-42)22-30(26(2)21-29-24-56-28(4)44-29)53-37(51)23-31(46)40(5,6)39(52)27(3)38(25)54-36(50)15-20-58-41(7,8)57-19-14-33(47)43-17-18-45-34(48)12-13-35(45)49/h12-13,21,24-25,27,30-32,38,46H,10-11,14-20,22-23H2,1-9H3,(H,43,47)/b26-21+/t25-,27+,30+,31-,32+,38+,42?/m1/s1
• InChIKey: IVFIMZFUHBVBQP-HKHXRSMPSA-N
• XLogP: 6.05
• TPSA: 181.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.16
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7R,10S,11S,12R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]sulfanylpropan-2-ylsulfanyl]propanoate?

The IUPAC name of [(1S,3S,7R,10S,11S,12R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]sulfanylpropan-2-ylsulfanyl]propanoate (CID 169279943) is [(1S,3S,7R,10S,11S,12R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]sulfanylpropan-2-ylsulfanyl]propanoate.

What is the SMILES notation for [(1S,3S,7R,10S,11S,12R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]sulfanylpropan-2-ylsulfanyl]propanoate?

The canonical SMILES for [(1S,3S,7R,10S,11S,12R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]sulfanylpropan-2-ylsulfanyl]propanoate is C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2OC2(C)CCC[C@@H](C)[C@H](OC(=O)CCSC(C)(C)SCCC(=O)NCCN2C(=O)C=CC2=O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1.

What is the InChIKey of [(1S,3S,7R,10S,11S,12R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]sulfanylpropan-2-ylsulfanyl]propanoate?

The InChIKey is IVFIMZFUHBVBQP-HKHXRSMPSA-N. The full InChI is InChI=1S/C42H61N3O10S3/c1-25-11-10-16-42(9)32(55-42)22-30(26(2)21-29-24-56-28(4)44-29)53-37(51)23-31(46)40(5,6)39(52)27(3)38(25)54-36(50)15-20-58-41(7,8)57-19-14-33(47)43-17-18-45-34(48)12-13-35(45)49/h12-13,21,24-25,27,30-32,38,46H,10-11,14-20,22-23H2,1-9H3,(H,43,47)/b26-21+/t25-,27+,30+,31-,32+,38+,42?/m1/s1.

What are the key properties of [(1S,3S,7R,10S,11S,12R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]sulfanylpropan-2-ylsulfanyl]propanoate?

[(1S,3S,7R,10S,11S,12R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]sulfanylpropan-2-ylsulfanyl]propanoate has a molecular weight of 864.16 g/mol, XLogP of 6.05, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S,7R,10S,11S,12R)-7-hydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,9-dioxo-4,17-dioxabicyclo[14.1.0]heptadecan-11-yl] 3-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]sulfanylpropan-2-ylsulfanyl]propanoate is sourced from PubChem (CID 169279943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).