[(2S,4aR,4bS,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate

C45H58O6 — CID 124870619

About [(2S,4aR,4bS,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate

[(2S,4aR,4bS,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate (PubChem CID 124870619) has the molecular formula C45H58O6 and a molecular weight of 694.95 g/mol. Its IUPAC name is [(2S,4aR,4bS,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate.

Molecular Properties

• Compound Name: [(2S,4aR,4bS,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate
• PubChem CID: 124870619
• Molecular Formula: C45H58O6
• Molecular Weight: 694.95 g/mol
• Exact Mass: 694.42
• IUPAC Name: [(2S,4aR,4bS,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate
• SMILES: CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)COc5cc(O)c6c(=O)cc(-c7ccccc7)oc6c5)CC[C@]4(C)[C@H]3CC[C@]2(C)C1
• InChI: InChI=1S/C45H58O6/c1-28(2)10-9-11-29(3)31-14-17-36-35-16-15-32-22-33(18-21-45(32,5)37(35)19-20-44(36,4)26-31)50-42(48)27-49-34-23-38(46)43-39(47)25-40(51-41(43)24-34)30-12-7-6-8-13-30/h6-8,12-13,15,23-25,28-29,31,33,35-37,46H,9-11,14,16-22,26-27H2,1-5H3/t29-,31+,33-,35-,36+,37-,44+,45-/m0/s1
• InChIKey: TVGNSDOGCLLGGR-JIRVBANYSA-N
• XLogP: 10.89
• TPSA: 85.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.95
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,4bS,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate?

The IUPAC name of [(2S,4aR,4bS,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate (CID 124870619) is [(2S,4aR,4bS,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate.

What is the SMILES notation for [(2S,4aR,4bS,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate?

The canonical SMILES for [(2S,4aR,4bS,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate is CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(=O)COc5cc(O)c6c(=O)cc(-c7ccccc7)oc6c5)CC[C@]4(C)[C@H]3CC[C@]2(C)C1.

What is the InChIKey of [(2S,4aR,4bS,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate?

The InChIKey is TVGNSDOGCLLGGR-JIRVBANYSA-N. The full InChI is InChI=1S/C45H58O6/c1-28(2)10-9-11-29(3)31-14-17-36-35-16-15-32-22-33(18-21-45(32,5)37(35)19-20-44(36,4)26-31)50-42(48)27-49-34-23-38(46)43-39(47)25-40(51-41(43)24-34)30-12-7-6-8-13-30/h6-8,12-13,15,23-25,28-29,31,33,35-37,46H,9-11,14,16-22,26-27H2,1-5H3/t29-,31+,33-,35-,36+,37-,44+,45-/m0/s1.

What are the key properties of [(2S,4aR,4bS,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate?

[(2S,4aR,4bS,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate has a molecular weight of 694.95 g/mol, XLogP of 10.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4aR,4bS,6aR,8R,10aR,10bS)-4a,6a-dimethyl-8-[(2S)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetate is sourced from PubChem (CID 124870619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).