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

C48H64O7 — CID 99694301

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

[(2S,4aR,4bS,6aR,8S,10aR,10bS)-4a,6a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-[3-(4-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate (PubChem CID 99694301) has the molecular formula C48H64O7 and a molecular weight of 753.03 g/mol. Its IUPAC name is [(2S,4aR,4bS,6aR,8S,10aR,10bS)-4a,6a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-[3-(4-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate.

Molecular Properties

• Compound Name: [(2S,4aR,4bS,6aR,8S,10aR,10bS)-4a,6a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-[3-(4-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
• PubChem CID: 99694301
• Molecular Formula: C48H64O7
• Molecular Weight: 753.03 g/mol
• Exact Mass: 752.47
• IUPAC Name: [(2S,4aR,4bS,6aR,8S,10aR,10bS)-4a,6a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-[3-(4-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
• SMILES: CCOc1ccc(Oc2c(C)oc3cc(OCC(=O)O[C@H]4CC[C@@]5(C)C(=CC[C@H]6[C@H]7CC[C@H]([C@H](C)CCCC(C)C)C[C@@]7(C)CC[C@@H]65)C4)ccc3c2=O)cc1
• InChI: InChI=1S/C48H64O7/c1-8-51-35-14-16-36(17-15-35)55-46-32(5)53-43-27-37(18-20-40(43)45(46)50)52-29-44(49)54-38-22-25-48(7)34(26-38)13-19-39-41-21-12-33(31(4)11-9-10-30(2)3)28-47(41,6)24-23-42(39)48/h13-18,20,27,30-31,33,38-39,41-42H,8-12,19,21-26,28-29H2,1-7H3/t31-,33+,38+,39+,41-,42+,47-,48+/m1/s1
• InChIKey: FOOAFMYCLHJANF-ZTVPZGPYSA-N
• XLogP: 12.01
• TPSA: 84.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.03
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of [(2S,4aR,4bS,6aR,8S,10aR,10bS)-4a,6a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-[3-(4-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate (CID 99694301) is [(2S,4aR,4bS,6aR,8S,10aR,10bS)-4a,6a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-[3-(4-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate.

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

The canonical SMILES for [(2S,4aR,4bS,6aR,8S,10aR,10bS)-4a,6a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-[3-(4-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate is CCOc1ccc(Oc2c(C)oc3cc(OCC(=O)O[C@H]4CC[C@@]5(C)C(=CC[C@H]6[C@H]7CC[C@H]([C@H](C)CCCC(C)C)C[C@@]7(C)CC[C@@H]65)C4)ccc3c2=O)cc1.

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

The InChIKey is FOOAFMYCLHJANF-ZTVPZGPYSA-N. The full InChI is InChI=1S/C48H64O7/c1-8-51-35-14-16-36(17-15-35)55-46-32(5)53-43-27-37(18-20-40(43)45(46)50)52-29-44(49)54-38-22-25-48(7)34(26-38)13-19-39-41-21-12-33(31(4)11-9-10-30(2)3)28-47(41,6)24-23-42(39)48/h13-18,20,27,30-31,33,38-39,41-42H,8-12,19,21-26,28-29H2,1-7H3/t31-,33+,38+,39+,41-,42+,47-,48+/m1/s1.

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

[(2S,4aR,4bS,6aR,8S,10aR,10bS)-4a,6a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-[3-(4-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate has a molecular weight of 753.03 g/mol, XLogP of 12.01, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4aR,4bS,6aR,8S,10aR,10bS)-4a,6a-dimethyl-8-[(2R)-6-methylheptan-2-yl]-1,2,3,4,4b,5,6,7,8,9,10,10a,10b,11-tetradecahydrochrysen-2-yl] 2-[3-(4-ethoxyphenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 99694301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).