(1S,2S,10S,13S,14R,19R)-1,5,10,14,18,18-hexamethylpentacyclo[11.8.0.02,10.03,8.014,19]henicosa-3(8),5-diene-4,7,17-trione

C27H36O3 — CID 101373365

About (1S,2S,10S,13S,14R,19R)-1,5,10,14,18,18-hexamethylpentacyclo[11.8.0.02,10.03,8.014,19]henicosa-3(8),5-diene-4,7,17-trione

(1S,2S,10S,13S,14R,19R)-1,5,10,14,18,18-hexamethylpentacyclo[11.8.0.02,10.03,8.014,19]henicosa-3(8),5-diene-4,7,17-trione (PubChem CID 101373365) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is (1S,2S,10S,13S,14R,19R)-1,5,10,14,18,18-hexamethylpentacyclo[11.8.0.02,10.03,8.014,19]henicosa-3(8),5-diene-4,7,17-trione.

Molecular Properties

• Compound Name: (1S,2S,10S,13S,14R,19R)-1,5,10,14,18,18-hexamethylpentacyclo[11.8.0.02,10.03,8.014,19]henicosa-3(8),5-diene-4,7,17-trione
• PubChem CID: 101373365
• Molecular Formula: C27H36O3
• Molecular Weight: 408.58 g/mol
• Exact Mass: 408.27
• IUPAC Name: (1S,2S,10S,13S,14R,19R)-1,5,10,14,18,18-hexamethylpentacyclo[11.8.0.02,10.03,8.014,19]henicosa-3(8),5-diene-4,7,17-trione
• SMILES: CC1=CC(=O)C2=C(C1=O)[C@H]1[C@@](C)(CC[C@@H]3[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]31C)C2
• InChI: InChI=1S/C27H36O3/c1-15-13-17(28)16-14-25(4)10-7-19-26(5)12-9-20(29)24(2,3)18(26)8-11-27(19,6)23(25)21(16)22(15)30/h13,18-19,23H,7-12,14H2,1-6H3/t18-,19-,23-,25-,26-,27-/m0/s1
• InChIKey: AQNGTGFMADNCSF-PASJOVPISA-N
• XLogP: 5.63
• TPSA: 51.21 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.58
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,10S,13S,14R,19R)-1,5,10,14,18,18-hexamethylpentacyclo[11.8.0.02,10.03,8.014,19]henicosa-3(8),5-diene-4,7,17-trione?

The IUPAC name of (1S,2S,10S,13S,14R,19R)-1,5,10,14,18,18-hexamethylpentacyclo[11.8.0.02,10.03,8.014,19]henicosa-3(8),5-diene-4,7,17-trione (CID 101373365) is (1S,2S,10S,13S,14R,19R)-1,5,10,14,18,18-hexamethylpentacyclo[11.8.0.02,10.03,8.014,19]henicosa-3(8),5-diene-4,7,17-trione.

What is the SMILES notation for (1S,2S,10S,13S,14R,19R)-1,5,10,14,18,18-hexamethylpentacyclo[11.8.0.02,10.03,8.014,19]henicosa-3(8),5-diene-4,7,17-trione?

The canonical SMILES for (1S,2S,10S,13S,14R,19R)-1,5,10,14,18,18-hexamethylpentacyclo[11.8.0.02,10.03,8.014,19]henicosa-3(8),5-diene-4,7,17-trione is CC1=CC(=O)C2=C(C1=O)[C@H]1[C@@](C)(CC[C@@H]3[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]31C)C2.

What is the InChIKey of (1S,2S,10S,13S,14R,19R)-1,5,10,14,18,18-hexamethylpentacyclo[11.8.0.02,10.03,8.014,19]henicosa-3(8),5-diene-4,7,17-trione?

The InChIKey is AQNGTGFMADNCSF-PASJOVPISA-N. The full InChI is InChI=1S/C27H36O3/c1-15-13-17(28)16-14-25(4)10-7-19-26(5)12-9-20(29)24(2,3)18(26)8-11-27(19,6)23(25)21(16)22(15)30/h13,18-19,23H,7-12,14H2,1-6H3/t18-,19-,23-,25-,26-,27-/m0/s1.

What are the key properties of (1S,2S,10S,13S,14R,19R)-1,5,10,14,18,18-hexamethylpentacyclo[11.8.0.02,10.03,8.014,19]henicosa-3(8),5-diene-4,7,17-trione?

(1S,2S,10S,13S,14R,19R)-1,5,10,14,18,18-hexamethylpentacyclo[11.8.0.02,10.03,8.014,19]henicosa-3(8),5-diene-4,7,17-trione has a molecular weight of 408.58 g/mol, XLogP of 5.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,10S,13S,14R,19R)-1,5,10,14,18,18-hexamethylpentacyclo[11.8.0.02,10.03,8.014,19]henicosa-3(8),5-diene-4,7,17-trione is sourced from PubChem (CID 101373365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).