(4S,7R,8S,9S,16S)-4,8,11,12-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

C27H41NO7S — CID 90895433

About (4S,7R,8S,9S,16S)-4,8,11,12-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

(4S,7R,8S,9S,16S)-4,8,11,12-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 90895433) has the molecular formula C27H41NO7S and a molecular weight of 523.69 g/mol. Its IUPAC name is (4S,7R,8S,9S,16S)-4,8,11,12-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

• Compound Name: (4S,7R,8S,9S,16S)-4,8,11,12-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
• PubChem CID: 90895433
• Molecular Formula: C27H41NO7S
• Molecular Weight: 523.69 g/mol
• Exact Mass: 523.26
• IUPAC Name: (4S,7R,8S,9S,16S)-4,8,11,12-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
• SMILES: CC1=CC[C@@H](C(C)=Cc2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CC(O)C1O
• InChI: InChI=1S/C27H41NO7S/c1-14-8-9-21(15(2)10-19-13-36-18(5)28-19)35-23(31)12-22(30)27(6,7)26(34)17(4)24(32)16(3)11-20(29)25(14)33/h8,10,13,16-17,20-22,24-25,29-30,32-33H,9,11-12H2,1-7H3/t16-,17+,20?,21-,22-,24-,25?/m0/s1
• InChIKey: YVERUKZXFCBCPG-UAFZQZQPSA-N
• XLogP: 3.21
• TPSA: 137.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.69
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,16S)-4,8,11,12-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?

The IUPAC name of (4S,7R,8S,9S,16S)-4,8,11,12-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (CID 90895433) is (4S,7R,8S,9S,16S)-4,8,11,12-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione.

What is the SMILES notation for (4S,7R,8S,9S,16S)-4,8,11,12-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?

The canonical SMILES for (4S,7R,8S,9S,16S)-4,8,11,12-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione is CC1=CC[C@@H](C(C)=Cc2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CC(O)C1O.

What is the InChIKey of (4S,7R,8S,9S,16S)-4,8,11,12-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?

The InChIKey is YVERUKZXFCBCPG-UAFZQZQPSA-N. The full InChI is InChI=1S/C27H41NO7S/c1-14-8-9-21(15(2)10-19-13-36-18(5)28-19)35-23(31)12-22(30)27(6,7)26(34)17(4)24(32)16(3)11-20(29)25(14)33/h8,10,13,16-17,20-22,24-25,29-30,32-33H,9,11-12H2,1-7H3/t16-,17+,20?,21-,22-,24-,25?/m0/s1.

What are the key properties of (4S,7R,8S,9S,16S)-4,8,11,12-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?

(4S,7R,8S,9S,16S)-4,8,11,12-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 523.69 g/mol, XLogP of 3.21, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9S,16S)-4,8,11,12-tetrahydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 90895433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).