(1S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C30H47NO6S — CID 58883180

About (1S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 58883180) has the molecular formula C30H47NO6S and a molecular weight of 549.77 g/mol. Its IUPAC name is (1S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: (1S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 58883180
• Molecular Formula: C30H47NO6S
• Molecular Weight: 549.77 g/mol
• Exact Mass: 549.31
• IUPAC Name: (1S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: CCCC1C(=O)OC(/C(C)=C/c2csc(C)n2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H]1O
• InChI: InChI=1S/C30H47NO6S/c1-9-11-22-27(34)29(6,7)26(33)19(4)25(32)17(2)12-10-13-30(8)24(37-30)15-23(36-28(22)35)18(3)14-21-16-38-20(5)31-21/h14,16-17,19,22-25,27,32,34H,9-13,15H2,1-8H3/b18-14+/t17-,19+,22?,23?,24-,25-,27-,30+/m0/s1
• InChIKey: NQWOCEYGCBRJRQ-VJKKQWKDSA-N
• XLogP: 5.50
• TPSA: 109.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.77
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of (1S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 58883180) is (1S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for (1S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for (1S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CCCC1C(=O)OC(/C(C)=C/c2csc(C)n2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H]1O.

What is the InChIKey of (1S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is NQWOCEYGCBRJRQ-VJKKQWKDSA-N. The full InChI is InChI=1S/C30H47NO6S/c1-9-11-22-27(34)29(6,7)26(33)19(4)25(32)17(2)12-10-13-30(8)24(37-30)15-23(36-28(22)35)18(3)14-21-16-38-20(5)31-21/h14,16-17,19,22-25,27,32,34H,9-13,15H2,1-8H3/b18-14+/t17-,19+,22?,23?,24-,25-,27-,30+/m0/s1.

What are the key properties of (1S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

(1S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 549.77 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-6-propyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 58883180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).