(4S,7R,8S,9S,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione;(4S,7R,8S,9S,11E,13Z,16S)-16-[(E)-1-(2-ethyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione

C57H84N2O9S2 — CID 162004238

About (4S,7R,8S,9S,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione;(4S,7R,8S,9S,11E,13Z,16S)-16-[(E)-1-(2-ethyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione

(4S,7R,8S,9S,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione;(4S,7R,8S,9S,11E,13Z,16S)-16-[(E)-1-(2-ethyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione (PubChem CID 162004238) has the molecular formula C57H84N2O9S2 and a molecular weight of 1005.44 g/mol. Its IUPAC name is (4S,7R,8S,9S,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione;(4S,7R,8S,9S,11E,13Z,16S)-16-[(E)-1-(2-ethyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione.

Molecular Properties

• Compound Name: (4S,7R,8S,9S,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione;(4S,7R,8S,9S,11E,13Z,16S)-16-[(E)-1-(2-ethyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione
• PubChem CID: 162004238
• Molecular Formula: C57H84N2O9S2
• Molecular Weight: 1005.44 g/mol
• Exact Mass: 1004.56
• IUPAC Name: (4S,7R,8S,9S,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione;(4S,7R,8S,9S,11E,13Z,16S)-16-[(E)-1-(2-ethyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione
• SMILES: CC1=CC[C@@H](/C(C)=C/c2csc(CO)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CC=C1.CCc1nc(/C=C(\C)[C@@H]2C/C=C(C)/C=C/C[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O2)cs1
• InChI: InChI=1S/C30H45NO3S.C27H39NO6S/c1-10-27-31-25(18-35-27)16-21(4)26-15-14-19(2)12-11-13-20(3)23(6)24(7)29(33)30(8,9)22(5)17-28(32)34-26;1-16-8-7-9-17(2)25(32)19(4)26(33)27(5,6)22(30)13-24(31)34-21(11-10-16)18(3)12-20-15-35-23(14-29)28-20/h11-12,14,16,18,20,22-24,26H,10,13,15,17H2,1-9H3;7-8,10,12,15,17,19,21-22,25,29-30,32H,9,11,13-14H2,1-6H3/b12-11+,19-14+,21-16+;8-7?,16-10?,18-12+/t20-,22-,23-,24+,26-;17-,19+,21-,22-,25-/m00/s1
• InChIKey: YSPOROMXDVMTNO-VONOPZDGSA-N
• XLogP: 12.07
• TPSA: 173.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.44
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (4S,7R,8S,9S,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione;(4S,7R,8S,9S,11E,13Z,16S)-16-[(E)-1-(2-ethyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione (CID 162004238) is (4S,7R,8S,9S,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione;(4S,7R,8S,9S,11E,13Z,16S)-16-[(E)-1-(2-ethyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione.

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

The canonical SMILES for (4S,7R,8S,9S,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione;(4S,7R,8S,9S,11E,13Z,16S)-16-[(E)-1-(2-ethyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione is CC1=CC[C@@H](/C(C)=C/c2csc(CO)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CC=C1.CCc1nc(/C=C(\C)[C@@H]2C/C=C(C)/C=C/C[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O2)cs1.

What is the InChIKey of (4S,7R,8S,9S,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione;(4S,7R,8S,9S,11E,13Z,16S)-16-[(E)-1-(2-ethyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione?

The InChIKey is YSPOROMXDVMTNO-VONOPZDGSA-N. The full InChI is InChI=1S/C30H45NO3S.C27H39NO6S/c1-10-27-31-25(18-35-27)16-21(4)26-15-14-19(2)12-11-13-20(3)23(6)24(7)29(33)30(8,9)22(5)17-28(32)34-26;1-16-8-7-9-17(2)25(32)19(4)26(33)27(5,6)22(30)13-24(31)34-21(11-10-16)18(3)12-20-15-35-23(14-29)28-20/h11-12,14,16,18,20,22-24,26H,10,13,15,17H2,1-9H3;7-8,10,12,15,17,19,21-22,25,29-30,32H,9,11,13-14H2,1-6H3/b12-11+,19-14+,21-16+;8-7?,16-10?,18-12+/t20-,22-,23-,24+,26-;17-,19+,21-,22-,25-/m00/s1.

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

(4S,7R,8S,9S,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione;(4S,7R,8S,9S,11E,13Z,16S)-16-[(E)-1-(2-ethyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione has a molecular weight of 1005.44 g/mol, XLogP of 12.07, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9S,16S)-4,8-dihydroxy-16-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione;(4S,7R,8S,9S,11E,13Z,16S)-16-[(E)-1-(2-ethyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,5,5,7,8,9,13-heptamethyl-1-oxacyclohexadeca-11,13-diene-2,6-dione is sourced from PubChem (CID 162004238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).