[(2R,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-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetate

C46H60O6 — CID 96545473

About [(2R,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-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetate

[(2R,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-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetate (PubChem CID 96545473) has the molecular formula C46H60O6 and a molecular weight of 708.98 g/mol. Its IUPAC name is [(2R,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-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetate.

Molecular Properties

• Compound Name: [(2R,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-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetate
• PubChem CID: 96545473
• Molecular Formula: C46H60O6
• Molecular Weight: 708.98 g/mol
• Exact Mass: 708.44
• IUPAC Name: [(2R,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-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetate
• SMILES: Cc1oc2cc(OCC(=O)O[C@@H]3CC[C@@]4(C)C(=CC[C@H]5[C@H]6CC[C@@H]([C@@H](C)CCCC(C)C)C[C@@]6(C)CC[C@@H]54)C3)ccc2c(=O)c1Oc1ccccc1
• InChI: InChI=1S/C46H60O6/c1-29(2)11-10-12-30(3)32-15-20-39-37-18-16-33-25-36(21-24-46(33,6)40(37)22-23-45(39,5)27-32)51-42(47)28-49-35-17-19-38-41(26-35)50-31(4)44(43(38)48)52-34-13-8-7-9-14-34/h7-9,13-14,16-17,19,26,29-30,32,36-37,39-40H,10-12,15,18,20-25,27-28H2,1-6H3/t30-,32+,36+,37-,39+,40-,45+,46-/m0/s1
• InChIKey: QQRYOEOILYPEAN-IKPTUKMUSA-N
• XLogP: 11.62
• TPSA: 74.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.98
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	0
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 [(2R,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-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetate?

The IUPAC name of [(2R,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-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetate (CID 96545473) is [(2R,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-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetate.

What is the SMILES notation for [(2R,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-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetate?

The canonical SMILES for [(2R,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-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetate is Cc1oc2cc(OCC(=O)O[C@@H]3CC[C@@]4(C)C(=CC[C@H]5[C@H]6CC[C@@H]([C@@H](C)CCCC(C)C)C[C@@]6(C)CC[C@@H]54)C3)ccc2c(=O)c1Oc1ccccc1.

What is the InChIKey of [(2R,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-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetate?

The InChIKey is QQRYOEOILYPEAN-IKPTUKMUSA-N. The full InChI is InChI=1S/C46H60O6/c1-29(2)11-10-12-30(3)32-15-20-39-37-18-16-33-25-36(21-24-46(33,6)40(37)22-23-45(39,5)27-32)51-42(47)28-49-35-17-19-38-41(26-35)50-31(4)44(43(38)48)52-34-13-8-7-9-14-34/h7-9,13-14,16-17,19,26,29-30,32,36-37,39-40H,10-12,15,18,20-25,27-28H2,1-6H3/t30-,32+,36+,37-,39+,40-,45+,46-/m0/s1.

What are the key properties of [(2R,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-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetate?

[(2R,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-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetate has a molecular weight of 708.98 g/mol, XLogP of 11.62, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,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-(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxyacetate is sourced from PubChem (CID 96545473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).