bis((6aR,10aR)-6,6-dimethyl-9-(methylhydrazinylidene)-3-(513C)pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol);(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(513C)pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid

C63H92N4O8 — CID 158304096

About bis((6aR,10aR)-6,6-dimethyl-9-(methylhydrazinylidene)-3-(513C)pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol);(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(513C)pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid

bis((6aR,10aR)-6,6-dimethyl-9-(methylhydrazinylidene)-3-(513C)pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol);(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(513C)pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid (PubChem CID 158304096) has the molecular formula C63H92N4O8 and a molecular weight of 1036.43 g/mol. Its IUPAC name is bis((6aR,10aR)-6,6-dimethyl-9-(methylhydrazinylidene)-3-(513C)pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol);(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(513C)pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid.

Molecular Properties

• Compound Name: bis((6aR,10aR)-6,6-dimethyl-9-(methylhydrazinylidene)-3-(513C)pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol);(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(513C)pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
• PubChem CID: 158304096
• Molecular Formula: C63H92N4O8
• Molecular Weight: 1036.43 g/mol
• Exact Mass: 1035.70
• IUPAC Name: bis((6aR,10aR)-6,6-dimethyl-9-(methylhydrazinylidene)-3-(513C)pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol);(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(513C)pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid
• SMILES: CC1(C)Oc2cc(CCCC[13CH3])cc(O)c2[C@@H]2C=C(C(=O)O)CC[C@H]21.CNN=C1CC[C@@H]2[C@@H](C1)c1c(O)cc(CCCC[13CH3])cc1OC2(C)C.CNN=C1CC[C@@H]2[C@@H](C1)c1c(O)cc(CCCC[13CH3])cc1OC2(C)C
• InChI: InChI=1S/2C21H32N2O2.C21H28O4/c2*1-5-6-7-8-14-11-18(24)20-16-13-15(23-22-4)9-10-17(16)21(2,3)25-19(20)12-14;1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h2*11-12,16-17,22,24H,5-10,13H2,1-4H3;10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)/t2*16-,17-;15-,16-/m111/s1/i3*1+1
• InChIKey: GMWCNPZYRLJOLE-PJKLWENUSA-N
• XLogP: 14.31
• TPSA: 174.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1036.43
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((6aR,10aR)-6,6-dimethyl-9-(methylhydrazinylidene)-3-(513C)pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol);(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(513C)pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?

The IUPAC name of bis((6aR,10aR)-6,6-dimethyl-9-(methylhydrazinylidene)-3-(513C)pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol);(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(513C)pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid (CID 158304096) is bis((6aR,10aR)-6,6-dimethyl-9-(methylhydrazinylidene)-3-(513C)pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol);(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(513C)pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid.

What is the SMILES notation for bis((6aR,10aR)-6,6-dimethyl-9-(methylhydrazinylidene)-3-(513C)pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol);(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(513C)pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?

The canonical SMILES for bis((6aR,10aR)-6,6-dimethyl-9-(methylhydrazinylidene)-3-(513C)pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol);(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(513C)pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid is CC1(C)Oc2cc(CCCC[13CH3])cc(O)c2[C@@H]2C=C(C(=O)O)CC[C@H]21.CNN=C1CC[C@@H]2[C@@H](C1)c1c(O)cc(CCCC[13CH3])cc1OC2(C)C.CNN=C1CC[C@@H]2[C@@H](C1)c1c(O)cc(CCCC[13CH3])cc1OC2(C)C.

What is the InChIKey of bis((6aR,10aR)-6,6-dimethyl-9-(methylhydrazinylidene)-3-(513C)pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol);(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(513C)pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?

The InChIKey is GMWCNPZYRLJOLE-PJKLWENUSA-N. The full InChI is InChI=1S/2C21H32N2O2.C21H28O4/c2*1-5-6-7-8-14-11-18(24)20-16-13-15(23-22-4)9-10-17(16)21(2,3)25-19(20)12-14;1-4-5-6-7-13-10-17(22)19-15-12-14(20(23)24)8-9-16(15)21(2,3)25-18(19)11-13/h2*11-12,16-17,22,24H,5-10,13H2,1-4H3;10-12,15-16,22H,4-9H2,1-3H3,(H,23,24)/t2*16-,17-;15-,16-/m111/s1/i3*1+1.

What are the key properties of bis((6aR,10aR)-6,6-dimethyl-9-(methylhydrazinylidene)-3-(513C)pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol);(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(513C)pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid?

bis((6aR,10aR)-6,6-dimethyl-9-(methylhydrazinylidene)-3-(513C)pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol);(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(513C)pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid has a molecular weight of 1036.43 g/mol, XLogP of 14.31, 15 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis((6aR,10aR)-6,6-dimethyl-9-(methylhydrazinylidene)-3-(513C)pentyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-1-ol);(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(513C)pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid is sourced from PubChem (CID 158304096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).