[(Z)-4-[(2S,8R,21S,23S)-16-hydroxy-8,12,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaoctacyclo[19.4.1.02,19.02,23.04,17.06,15.08,13.011,14]hexacosa-4(17),5,15,19-tetraen-23-yl]but-2-en-2-yl] formate

C38H44O8 — CID 160973887

About [(Z)-4-[(2S,8R,21S,23S)-16-hydroxy-8,12,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaoctacyclo[19.4.1.02,19.02,23.04,17.06,15.08,13.011,14]hexacosa-4(17),5,15,19-tetraen-23-yl]but-2-en-2-yl] formate

[(Z)-4-[(2S,8R,21S,23S)-16-hydroxy-8,12,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaoctacyclo[19.4.1.02,19.02,23.04,17.06,15.08,13.011,14]hexacosa-4(17),5,15,19-tetraen-23-yl]but-2-en-2-yl] formate (PubChem CID 160973887) has the molecular formula C38H44O8 and a molecular weight of 628.76 g/mol. Its IUPAC name is [(Z)-4-[(2S,8R,21S,23S)-16-hydroxy-8,12,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaoctacyclo[19.4.1.02,19.02,23.04,17.06,15.08,13.011,14]hexacosa-4(17),5,15,19-tetraen-23-yl]but-2-en-2-yl] formate.

Molecular Properties

• Compound Name: [(Z)-4-[(2S,8R,21S,23S)-16-hydroxy-8,12,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaoctacyclo[19.4.1.02,19.02,23.04,17.06,15.08,13.011,14]hexacosa-4(17),5,15,19-tetraen-23-yl]but-2-en-2-yl] formate
• PubChem CID: 160973887
• Molecular Formula: C38H44O8
• Molecular Weight: 628.76 g/mol
• Exact Mass: 628.30
• IUPAC Name: [(Z)-4-[(2S,8R,21S,23S)-16-hydroxy-8,12,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaoctacyclo[19.4.1.02,19.02,23.04,17.06,15.08,13.011,14]hexacosa-4(17),5,15,19-tetraen-23-yl]but-2-en-2-yl] formate
• SMILES: CC(C)=CCc1c2c(c(O)c3c1O[C@]1(C)CCC4C3C1C4(C)C)C(=O)C1=C[C@@H]3CC4C(C)(C)O[C@](C/C=C(/C)OC=O)(C3=O)[C@@]14O2
• InChI: InChI=1S/C38H44O8/c1-18(2)9-10-21-30-26(25-22-12-13-36(8,44-30)32(25)34(22,4)5)29(41)27-28(40)23-15-20-16-24-35(6,7)46-37(33(20)42,14-11-19(3)43-17-39)38(23,24)45-31(21)27/h9,11,15,17,20,22,24-25,32,41H,10,12-14,16H2,1-8H3/b19-11-/t20-,22?,24?,25?,32?,36-,37-,38-/m1/s1
• InChIKey: SYPMLUQDIRBAJH-SFIWAZPWSA-N
• XLogP: 6.68
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.76
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[(2S,8R,21S,23S)-16-hydroxy-8,12,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaoctacyclo[19.4.1.02,19.02,23.04,17.06,15.08,13.011,14]hexacosa-4(17),5,15,19-tetraen-23-yl]but-2-en-2-yl] formate?

The IUPAC name of [(Z)-4-[(2S,8R,21S,23S)-16-hydroxy-8,12,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaoctacyclo[19.4.1.02,19.02,23.04,17.06,15.08,13.011,14]hexacosa-4(17),5,15,19-tetraen-23-yl]but-2-en-2-yl] formate (CID 160973887) is [(Z)-4-[(2S,8R,21S,23S)-16-hydroxy-8,12,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaoctacyclo[19.4.1.02,19.02,23.04,17.06,15.08,13.011,14]hexacosa-4(17),5,15,19-tetraen-23-yl]but-2-en-2-yl] formate.

What is the SMILES notation for [(Z)-4-[(2S,8R,21S,23S)-16-hydroxy-8,12,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaoctacyclo[19.4.1.02,19.02,23.04,17.06,15.08,13.011,14]hexacosa-4(17),5,15,19-tetraen-23-yl]but-2-en-2-yl] formate?

The canonical SMILES for [(Z)-4-[(2S,8R,21S,23S)-16-hydroxy-8,12,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaoctacyclo[19.4.1.02,19.02,23.04,17.06,15.08,13.011,14]hexacosa-4(17),5,15,19-tetraen-23-yl]but-2-en-2-yl] formate is CC(C)=CCc1c2c(c(O)c3c1O[C@]1(C)CCC4C3C1C4(C)C)C(=O)C1=C[C@@H]3CC4C(C)(C)O[C@](C/C=C(/C)OC=O)(C3=O)[C@@]14O2.

What is the InChIKey of [(Z)-4-[(2S,8R,21S,23S)-16-hydroxy-8,12,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaoctacyclo[19.4.1.02,19.02,23.04,17.06,15.08,13.011,14]hexacosa-4(17),5,15,19-tetraen-23-yl]but-2-en-2-yl] formate?

The InChIKey is SYPMLUQDIRBAJH-SFIWAZPWSA-N. The full InChI is InChI=1S/C38H44O8/c1-18(2)9-10-21-30-26(25-22-12-13-36(8,44-30)32(25)34(22,4)5)29(41)27-28(40)23-15-20-16-24-35(6,7)46-37(33(20)42,14-11-19(3)43-17-39)38(23,24)45-31(21)27/h9,11,15,17,20,22,24-25,32,41H,10,12-14,16H2,1-8H3/b19-11-/t20-,22?,24?,25?,32?,36-,37-,38-/m1/s1.

What are the key properties of [(Z)-4-[(2S,8R,21S,23S)-16-hydroxy-8,12,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaoctacyclo[19.4.1.02,19.02,23.04,17.06,15.08,13.011,14]hexacosa-4(17),5,15,19-tetraen-23-yl]but-2-en-2-yl] formate?

[(Z)-4-[(2S,8R,21S,23S)-16-hydroxy-8,12,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaoctacyclo[19.4.1.02,19.02,23.04,17.06,15.08,13.011,14]hexacosa-4(17),5,15,19-tetraen-23-yl]but-2-en-2-yl] formate has a molecular weight of 628.76 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-4-[(2S,8R,21S,23S)-16-hydroxy-8,12,12,25,25-pentamethyl-5-(3-methylbut-2-enyl)-18,22-dioxo-3,7,24-trioxaoctacyclo[19.4.1.02,19.02,23.04,17.06,15.08,13.011,14]hexacosa-4(17),5,15,19-tetraen-23-yl]but-2-en-2-yl] formate is sourced from PubChem (CID 160973887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).