(4S,5R,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione

C29H45NO5S — CID 10907436

About (4S,5R,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione

(4S,5R,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione (PubChem CID 10907436) has the molecular formula C29H45NO5S and a molecular weight of 519.75 g/mol. Its IUPAC name is (4S,5R,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione.

Molecular Properties

• Compound Name: (4S,5R,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
• PubChem CID: 10907436
• Molecular Formula: C29H45NO5S
• Molecular Weight: 519.75 g/mol
• Exact Mass: 519.30
• IUPAC Name: (4S,5R,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione
• SMILES: C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CC(C)CCC1
• InChI: InChI=1S/C29H45NO5S/c1-17-9-8-10-18(2)13-20(4)28(33)22(6)29(34)21(5)25(31)15-27(32)35-26(12-11-17)19(3)14-24-16-36-23(7)30-24/h11,14,16,18,20-22,25-26,28,31,33H,8-10,12-13,15H2,1-7H3/b17-11-,19-14+/t18?,20-,21+,22+,25-,26-,28-/m0/s1
• InChIKey: LUSOGNSOTZPASB-MBJBKAGYSA-N
• XLogP: 5.90
• 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	5.90
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,5R,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione?

The IUPAC name of (4S,5R,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione (CID 10907436) is (4S,5R,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione.

What is the SMILES notation for (4S,5R,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione?

The canonical SMILES for (4S,5R,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione is C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CC(C)CCC1.

What is the InChIKey of (4S,5R,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione?

The InChIKey is LUSOGNSOTZPASB-MBJBKAGYSA-N. The full InChI is InChI=1S/C29H45NO5S/c1-17-9-8-10-18(2)13-20(4)28(33)22(6)29(34)21(5)25(31)15-27(32)35-26(12-11-17)19(3)14-24-16-36-23(7)30-24/h11,14,16,18,20-22,25-26,28,31,33H,8-10,12-13,15H2,1-7H3/b17-11-,19-14+/t18?,20-,21+,22+,25-,26-,28-/m0/s1.

What are the key properties of (4S,5R,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione?

(4S,5R,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione has a molecular weight of 519.75 g/mol, XLogP of 5.90, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,7,9,11,15-pentamethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione is sourced from PubChem (CID 10907436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).