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

C29H45NO5S — CID 59887813

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

(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,11,12,13-heptamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 59887813) has the molecular formula C29H45NO5S and a molecular weight of 519.75 g/mol. Its IUPAC name is (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,11,12,13-heptamethyl-16-[(E)-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,13Z,16S)-4,8-dihydroxy-5,5,7,9,11,12,13-heptamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
• PubChem CID: 59887813
• Molecular Formula: C29H45NO5S
• Molecular Weight: 519.75 g/mol
• Exact Mass: 519.30
• IUPAC Name: (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,11,12,13-heptamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
• SMILES: C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CC(C)C1C
• InChI: InChI=1S/C29H45NO5S/c1-16-10-11-24(18(3)13-23-15-36-22(7)30-23)35-26(32)14-25(31)29(8,9)28(34)21(6)27(33)19(4)12-17(2)20(16)5/h10,13,15,17,19-21,24-25,27,31,33H,11-12,14H2,1-9H3/b16-10-,18-13+/t17?,19-,20?,21+,24-,25-,27-/m0/s1
• InChIKey: QSEIGYUEWHWCIP-MWNYZGSOSA-N
• XLogP: 5.76
• TPSA: 96.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.75
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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,13Z,16S)-4,8-dihydroxy-5,5,7,9,11,12,13-heptamethyl-16-[(E)-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,13Z,16S)-4,8-dihydroxy-5,5,7,9,11,12,13-heptamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (CID 59887813) is (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,11,12,13-heptamethyl-16-[(E)-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,13Z,16S)-4,8-dihydroxy-5,5,7,9,11,12,13-heptamethyl-16-[(E)-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,13Z,16S)-4,8-dihydroxy-5,5,7,9,11,12,13-heptamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione is C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CC(C)C1C.

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

The InChIKey is QSEIGYUEWHWCIP-MWNYZGSOSA-N. The full InChI is InChI=1S/C29H45NO5S/c1-16-10-11-24(18(3)13-23-15-36-22(7)30-23)35-26(32)14-25(31)29(8,9)28(34)21(6)27(33)19(4)12-17(2)20(16)5/h10,13,15,17,19-21,24-25,27,31,33H,11-12,14H2,1-9H3/b16-10-,18-13+/t17?,19-,20?,21+,24-,25-,27-/m0/s1.

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

(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,11,12,13-heptamethyl-16-[(E)-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 519.75 g/mol, XLogP of 5.76, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,11,12,13-heptamethyl-16-[(E)-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 59887813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).