(7S,11R,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione

C28H41NO6S — CID 135756209

About (7S,11R,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione

(7S,11R,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione (PubChem CID 135756209) has the molecular formula C28H41NO6S and a molecular weight of 519.70 g/mol. Its IUPAC name is (7S,11R,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione.

Molecular Properties

• Compound Name: (7S,11R,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione
• PubChem CID: 135756209
• Molecular Formula: C28H41NO6S
• Molecular Weight: 519.70 g/mol
• Exact Mass: 519.27
• IUPAC Name: (7S,11R,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione
• SMILES: C/C(=C\c1csc(C)n1)[C@@H]1CC2OC2(C)CC2CC2[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1
• InChI: InChI=1S/C28H41NO6S/c1-14(8-19-13-36-17(4)29-19)21-10-23-28(7,35-23)12-18-9-20(18)15(2)25(32)16(3)26(33)27(5,6)22(30)11-24(31)34-21/h8,13,15-16,18,20-23,25,30,32H,9-12H2,1-7H3/b14-8+/t15-,16+,18?,20?,21-,22+,23?,25-,28?/m0/s1
• InChIKey: VEUGELAVOXONAA-TZSNRBKRSA-N
• XLogP: 4.33
• TPSA: 109.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.70
LogP ≤ 5	4.33
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 (7S,11R,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione?

The IUPAC name of (7S,11R,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione (CID 135756209) is (7S,11R,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione.

What is the SMILES notation for (7S,11R,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione?

The canonical SMILES for (7S,11R,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione is C/C(=C\c1csc(C)n1)[C@@H]1CC2OC2(C)CC2CC2[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1.

What is the InChIKey of (7S,11R,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione?

The InChIKey is VEUGELAVOXONAA-TZSNRBKRSA-N. The full InChI is InChI=1S/C28H41NO6S/c1-14(8-19-13-36-17(4)29-19)21-10-23-28(7,35-23)12-18-9-20(18)15(2)25(32)16(3)26(33)27(5,6)22(30)11-24(31)34-21/h8,13,15-16,18,20-23,25,30,32H,9-12H2,1-7H3/b14-8+/t15-,16+,18?,20?,21-,22+,23?,25-,28?/m0/s1.

What are the key properties of (7S,11R,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione?

(7S,11R,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione has a molecular weight of 519.70 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,11R,14R,15S,16S)-11,15-dihydroxy-3,12,12,14,16-pentamethyl-7-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,8-dioxatricyclo[15.1.0.03,5]octadecane-9,13-dione is sourced from PubChem (CID 135756209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).