(4S,7R,8S,9S,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione

C30H43NO8S — CID 90707467

About (4S,7R,8S,9S,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione

(4S,7R,8S,9S,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione (PubChem CID 90707467) has the molecular formula C30H43NO8S and a molecular weight of 577.74 g/mol. Its IUPAC name is (4S,7R,8S,9S,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione.

Molecular Properties

• Compound Name: (4S,7R,8S,9S,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione
• PubChem CID: 90707467
• Molecular Formula: C30H43NO8S
• Molecular Weight: 577.74 g/mol
• Exact Mass: 577.27
• IUPAC Name: (4S,7R,8S,9S,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione
• SMILES: CC(=Cc1csc(CO)n1)[C@@H]1CC=C(CC2OCCO2)C=CC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
• InChI: InChI=1S/C30H43NO8S/c1-18-7-6-8-21(14-27-37-11-12-38-27)9-10-23(19(2)13-22-17-40-25(16-32)31-22)39-26(34)15-24(33)30(4,5)29(36)20(3)28(18)35/h6,8-9,13,17-18,20,23-24,27-28,32-33,35H,7,10-12,14-16H2,1-5H3/t18-,20+,23-,24-,28-/m0/s1
• InChIKey: KMTOXUUWDSBVTN-LAXWAWEPSA-N
• XLogP: 3.97
• TPSA: 135.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.74
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione?

The IUPAC name of (4S,7R,8S,9S,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione (CID 90707467) is (4S,7R,8S,9S,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione.

What is the SMILES notation for (4S,7R,8S,9S,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione?

The canonical SMILES for (4S,7R,8S,9S,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione is CC(=Cc1csc(CO)n1)[C@@H]1CC=C(CC2OCCO2)C=CC[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 (4S,7R,8S,9S,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione?

The InChIKey is KMTOXUUWDSBVTN-LAXWAWEPSA-N. The full InChI is InChI=1S/C30H43NO8S/c1-18-7-6-8-21(14-27-37-11-12-38-27)9-10-23(19(2)13-22-17-40-25(16-32)31-22)39-26(34)15-24(33)30(4,5)29(36)20(3)28(18)35/h6,8-9,13,17-18,20,23-24,27-28,32-33,35H,7,10-12,14-16H2,1-5H3/t18-,20+,23-,24-,28-/m0/s1.

What are the key properties of (4S,7R,8S,9S,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione?

(4S,7R,8S,9S,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione has a molecular weight of 577.74 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9S,16S)-13-(1,3-dioxolan-2-ylmethyl)-4,8-dihydroxy-16-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione is sourced from PubChem (CID 90707467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).