(Z)-4-[(1S,2S,8R,15S,17S,18S,20R)-12-hydroxy-8,22,22-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,19-dioxo-3,7,16,21-tetraoxaheptacyclo[16.4.1.02,15.02,20.04,13.06,11.015,17]tricosa-4(13),5,9,11-tetraen-20-yl]-2-methylbut-2-enoic acid

C38H44O9 — CID 101451973

About (Z)-4-[(1S,2S,8R,15S,17S,18S,20R)-12-hydroxy-8,22,22-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,19-dioxo-3,7,16,21-tetraoxaheptacyclo[16.4.1.02,15.02,20.04,13.06,11.015,17]tricosa-4(13),5,9,11-tetraen-20-yl]-2-methylbut-2-enoic acid

(Z)-4-[(1S,2S,8R,15S,17S,18S,20R)-12-hydroxy-8,22,22-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,19-dioxo-3,7,16,21-tetraoxaheptacyclo[16.4.1.02,15.02,20.04,13.06,11.015,17]tricosa-4(13),5,9,11-tetraen-20-yl]-2-methylbut-2-enoic acid (PubChem CID 101451973) has the molecular formula C38H44O9 and a molecular weight of 644.76 g/mol. Its IUPAC name is (Z)-4-[(1S,2S,8R,15S,17S,18S,20R)-12-hydroxy-8,22,22-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,19-dioxo-3,7,16,21-tetraoxaheptacyclo[16.4.1.02,15.02,20.04,13.06,11.015,17]tricosa-4(13),5,9,11-tetraen-20-yl]-2-methylbut-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[(1S,2S,8R,15S,17S,18S,20R)-12-hydroxy-8,22,22-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,19-dioxo-3,7,16,21-tetraoxaheptacyclo[16.4.1.02,15.02,20.04,13.06,11.015,17]tricosa-4(13),5,9,11-tetraen-20-yl]-2-methylbut-2-enoic acid
• PubChem CID: 101451973
• Molecular Formula: C38H44O9
• Molecular Weight: 644.76 g/mol
• Exact Mass: 644.30
• IUPAC Name: (Z)-4-[(1S,2S,8R,15S,17S,18S,20R)-12-hydroxy-8,22,22-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,19-dioxo-3,7,16,21-tetraoxaheptacyclo[16.4.1.02,15.02,20.04,13.06,11.015,17]tricosa-4(13),5,9,11-tetraen-20-yl]-2-methylbut-2-enoic acid
• SMILES: CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C4C[C@H](C(=O)C1(C/C=C(/C)C(=O)O)OC4(C)C)[C@@H]1O[C@@]12C3=O
• InChI: InChI=1S/C38H44O9/c1-19(2)10-9-15-35(8)16-14-22-27(39)26-29(23(28(22)44-35)12-11-20(3)4)45-38-25-18-24(32-37(38,46-32)31(26)41)30(40)36(38,47-34(25,6)7)17-13-21(5)33(42)43/h10-11,13-14,16,24-25,32,39H,9,12,15,17-18H2,1-8H3,(H,42,43)/b21-13-/t24-,25?,32+,35-,36?,37+,38+/m1/s1
• InChIKey: WCBINTABDRSBOM-CQZYZSFESA-N
• XLogP: 6.45
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.76
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(1S,2S,8R,15S,17S,18S,20R)-12-hydroxy-8,22,22-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,19-dioxo-3,7,16,21-tetraoxaheptacyclo[16.4.1.02,15.02,20.04,13.06,11.015,17]tricosa-4(13),5,9,11-tetraen-20-yl]-2-methylbut-2-enoic acid?

The IUPAC name of (Z)-4-[(1S,2S,8R,15S,17S,18S,20R)-12-hydroxy-8,22,22-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,19-dioxo-3,7,16,21-tetraoxaheptacyclo[16.4.1.02,15.02,20.04,13.06,11.015,17]tricosa-4(13),5,9,11-tetraen-20-yl]-2-methylbut-2-enoic acid (CID 101451973) is (Z)-4-[(1S,2S,8R,15S,17S,18S,20R)-12-hydroxy-8,22,22-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,19-dioxo-3,7,16,21-tetraoxaheptacyclo[16.4.1.02,15.02,20.04,13.06,11.015,17]tricosa-4(13),5,9,11-tetraen-20-yl]-2-methylbut-2-enoic acid.

What is the SMILES notation for (Z)-4-[(1S,2S,8R,15S,17S,18S,20R)-12-hydroxy-8,22,22-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,19-dioxo-3,7,16,21-tetraoxaheptacyclo[16.4.1.02,15.02,20.04,13.06,11.015,17]tricosa-4(13),5,9,11-tetraen-20-yl]-2-methylbut-2-enoic acid?

The canonical SMILES for (Z)-4-[(1S,2S,8R,15S,17S,18S,20R)-12-hydroxy-8,22,22-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,19-dioxo-3,7,16,21-tetraoxaheptacyclo[16.4.1.02,15.02,20.04,13.06,11.015,17]tricosa-4(13),5,9,11-tetraen-20-yl]-2-methylbut-2-enoic acid is CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C4C[C@H](C(=O)C1(C/C=C(/C)C(=O)O)OC4(C)C)[C@@H]1O[C@@]12C3=O.

What is the InChIKey of (Z)-4-[(1S,2S,8R,15S,17S,18S,20R)-12-hydroxy-8,22,22-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,19-dioxo-3,7,16,21-tetraoxaheptacyclo[16.4.1.02,15.02,20.04,13.06,11.015,17]tricosa-4(13),5,9,11-tetraen-20-yl]-2-methylbut-2-enoic acid?

The InChIKey is WCBINTABDRSBOM-CQZYZSFESA-N. The full InChI is InChI=1S/C38H44O9/c1-19(2)10-9-15-35(8)16-14-22-27(39)26-29(23(28(22)44-35)12-11-20(3)4)45-38-25-18-24(32-37(38,46-32)31(26)41)30(40)36(38,47-34(25,6)7)17-13-21(5)33(42)43/h10-11,13-14,16,24-25,32,39H,9,12,15,17-18H2,1-8H3,(H,42,43)/b21-13-/t24-,25?,32+,35-,36?,37+,38+/m1/s1.

What are the key properties of (Z)-4-[(1S,2S,8R,15S,17S,18S,20R)-12-hydroxy-8,22,22-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,19-dioxo-3,7,16,21-tetraoxaheptacyclo[16.4.1.02,15.02,20.04,13.06,11.015,17]tricosa-4(13),5,9,11-tetraen-20-yl]-2-methylbut-2-enoic acid?

(Z)-4-[(1S,2S,8R,15S,17S,18S,20R)-12-hydroxy-8,22,22-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,19-dioxo-3,7,16,21-tetraoxaheptacyclo[16.4.1.02,15.02,20.04,13.06,11.015,17]tricosa-4(13),5,9,11-tetraen-20-yl]-2-methylbut-2-enoic acid has a molecular weight of 644.76 g/mol, XLogP of 6.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[(1S,2S,8R,15S,17S,18S,20R)-12-hydroxy-8,22,22-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,19-dioxo-3,7,16,21-tetraoxaheptacyclo[16.4.1.02,15.02,20.04,13.06,11.015,17]tricosa-4(13),5,9,11-tetraen-20-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 101451973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).