4-[(1S,2R,17R,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid

C38H46O9 — CID 146160224

About 4-[(1S,2R,17R,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid

4-[(1S,2R,17R,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid (PubChem CID 146160224) has the molecular formula C38H46O9 and a molecular weight of 646.78 g/mol. Its IUPAC name is 4-[(1S,2R,17R,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid.

Molecular Properties

• Compound Name: 4-[(1S,2R,17R,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid
• PubChem CID: 146160224
• Molecular Formula: C38H46O9
• Molecular Weight: 646.78 g/mol
• Exact Mass: 646.31
• IUPAC Name: 4-[(1S,2R,17R,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid
• SMILES: CC(C)=CCCC1(C)CC(O)c2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@H]1C(C)(C)O[C@]2(CC=C(C)C(=O)O)C4=O)C3=O
• InChI: InChI=1S/C38H46O9/c1-19(2)10-9-14-36(8)18-25(39)27-30(41)28-29(40)24-16-22-17-26-35(6,7)47-37(33(22)42,15-13-21(5)34(43)44)38(24,26)46-32(28)23(31(27)45-36)12-11-20(3)4/h10-11,13,16,22,25-26,39,41H,9,12,14-15,17-18H2,1-8H3,(H,43,44)/t22-,25?,26-,36?,37+,38-/m0/s1
• InChIKey: BLDWFKHVHHINGR-QWPDXPPHSA-N
• XLogP: 6.65
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.78
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,17R,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid?

The IUPAC name of 4-[(1S,2R,17R,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid (CID 146160224) is 4-[(1S,2R,17R,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid.

What is the SMILES notation for 4-[(1S,2R,17R,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid?

The canonical SMILES for 4-[(1S,2R,17R,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid is CC(C)=CCCC1(C)CC(O)c2c(O)c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=C[C@H]4C[C@H]1C(C)(C)O[C@]2(CC=C(C)C(=O)O)C4=O)C3=O.

What is the InChIKey of 4-[(1S,2R,17R,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid?

The InChIKey is BLDWFKHVHHINGR-QWPDXPPHSA-N. The full InChI is InChI=1S/C38H46O9/c1-19(2)10-9-14-36(8)18-25(39)27-30(41)28-29(40)24-16-22-17-26-35(6,7)47-37(33(22)42,15-13-21(5)34(43)44)38(24,26)46-32(28)23(31(27)45-36)12-11-20(3)4/h10-11,13,16,22,25-26,39,41H,9,12,14-15,17-18H2,1-8H3,(H,43,44)/t22-,25?,26-,36?,37+,38-/m0/s1.

What are the key properties of 4-[(1S,2R,17R,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid?

4-[(1S,2R,17R,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid has a molecular weight of 646.78 g/mol, XLogP of 6.65, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,2R,17R,19S)-10,12-dihydroxy-8,21,21-trimethyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,11,15-tetraen-19-yl]-2-methylbut-2-enoic acid is sourced from PubChem (CID 146160224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).