(1S,3S,7S,10R,12S,16R)-3-[(E)-1-[2-(furan-2-ylmethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C31H43NO7S2 — CID 177447702

About (1S,3S,7S,10R,12S,16R)-3-[(E)-1-[2-(furan-2-ylmethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3S,7S,10R,12S,16R)-3-[(E)-1-[2-(furan-2-ylmethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 177447702) has the molecular formula C31H43NO7S2 and a molecular weight of 605.82 g/mol. Its IUPAC name is (1S,3S,7S,10R,12S,16R)-3-[(E)-1-[2-(furan-2-ylmethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: (1S,3S,7S,10R,12S,16R)-3-[(E)-1-[2-(furan-2-ylmethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 177447702
• Molecular Formula: C31H43NO7S2
• Molecular Weight: 605.82 g/mol
• Exact Mass: 605.25
• IUPAC Name: (1S,3S,7S,10R,12S,16R)-3-[(E)-1-[2-(furan-2-ylmethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: C/C(=C\c1csc(SCc2ccco2)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)C(O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
• InChI: InChI=1S/C31H43NO7S2/c1-18-9-7-11-31(6)25(39-31)14-23(38-26(34)15-24(33)30(4,5)28(36)20(3)27(18)35)19(2)13-21-16-40-29(32-21)41-17-22-10-8-12-37-22/h8,10,12-13,16,18,20,23-25,27,33,35H,7,9,11,14-15,17H2,1-6H3/b19-13+/t18-,20+,23-,24-,25-,27?,31+/m0/s1
• InChIKey: UVYVSJVCNMAJDX-AAOOCFHMSA-N
• XLogP: 6.05
• TPSA: 122.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.82
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,10R,12S,16R)-3-[(E)-1-[2-(furan-2-ylmethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of (1S,3S,7S,10R,12S,16R)-3-[(E)-1-[2-(furan-2-ylmethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 177447702) is (1S,3S,7S,10R,12S,16R)-3-[(E)-1-[2-(furan-2-ylmethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for (1S,3S,7S,10R,12S,16R)-3-[(E)-1-[2-(furan-2-ylmethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for (1S,3S,7S,10R,12S,16R)-3-[(E)-1-[2-(furan-2-ylmethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is C/C(=C\c1csc(SCc2ccco2)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)C(O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.

What is the InChIKey of (1S,3S,7S,10R,12S,16R)-3-[(E)-1-[2-(furan-2-ylmethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is UVYVSJVCNMAJDX-AAOOCFHMSA-N. The full InChI is InChI=1S/C31H43NO7S2/c1-18-9-7-11-31(6)25(39-31)14-23(38-26(34)15-24(33)30(4,5)28(36)20(3)27(18)35)19(2)13-21-16-40-29(32-21)41-17-22-10-8-12-37-22/h8,10,12-13,16,18,20,23-25,27,33,35H,7,9,11,14-15,17H2,1-6H3/b19-13+/t18-,20+,23-,24-,25-,27?,31+/m0/s1.

What are the key properties of (1S,3S,7S,10R,12S,16R)-3-[(E)-1-[2-(furan-2-ylmethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

(1S,3S,7S,10R,12S,16R)-3-[(E)-1-[2-(furan-2-ylmethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 605.82 g/mol, XLogP of 6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,7S,10R,12S,16R)-3-[(E)-1-[2-(furan-2-ylmethylsulfanyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 177447702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).