[(2R,4aS,4bR,6aS,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-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate

C46H59BrO6 — CID 163089061

About [(2R,4aS,4bR,6aS,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-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate

[(2R,4aS,4bR,6aS,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-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate (PubChem CID 163089061) has the molecular formula C46H59BrO6 and a molecular weight of 787.88 g/mol. Its IUPAC name is [(2R,4aS,4bR,6aS,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-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate.

Molecular Properties

• Compound Name: [(2R,4aS,4bR,6aS,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-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate
• PubChem CID: 163089061
• Molecular Formula: C46H59BrO6
• Molecular Weight: 787.88 g/mol
• Exact Mass: 786.35
• IUPAC Name: [(2R,4aS,4bR,6aS,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-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-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)c1Oc1ccc(Br)cc1
• InChI: InChI=1S/C46H59BrO6/c1-28(2)8-7-9-29(3)31-10-19-39-37-17-11-32-24-36(20-23-46(32,6)40(37)21-22-45(39,5)26-31)52-42(48)27-50-35-16-18-38-41(25-35)51-30(4)44(43(38)49)53-34-14-12-33(47)13-15-34/h11-16,18,25,28-29,31,36-37,39-40H,7-10,17,19-24,26-27H2,1-6H3/t29-,31+,36+,37-,39+,40+,45-,46+/m0/s1
• InChIKey: BYEKJUATVGKCCZ-WWKNXGEISA-N
• XLogP: 12.38
• TPSA: 74.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.88
LogP ≤ 5	12.38
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,4aS,4bR,6aS,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-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate?

The IUPAC name of [(2R,4aS,4bR,6aS,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-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate (CID 163089061) is [(2R,4aS,4bR,6aS,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-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate.

What is the SMILES notation for [(2R,4aS,4bR,6aS,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-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate?

The canonical SMILES for [(2R,4aS,4bR,6aS,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-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-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)c1Oc1ccc(Br)cc1.

What is the InChIKey of [(2R,4aS,4bR,6aS,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-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate?

The InChIKey is BYEKJUATVGKCCZ-WWKNXGEISA-N. The full InChI is InChI=1S/C46H59BrO6/c1-28(2)8-7-9-29(3)31-10-19-39-37-17-11-32-24-36(20-23-46(32,6)40(37)21-22-45(39,5)26-31)52-42(48)27-50-35-16-18-38-41(25-35)51-30(4)44(43(38)49)53-34-14-12-33(47)13-15-34/h11-16,18,25,28-29,31,36-37,39-40H,7-10,17,19-24,26-27H2,1-6H3/t29-,31+,36+,37-,39+,40+,45-,46+/m0/s1.

What are the key properties of [(2R,4aS,4bR,6aS,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-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate?

[(2R,4aS,4bR,6aS,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-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate has a molecular weight of 787.88 g/mol, XLogP of 12.38, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aS,4bR,6aS,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-[3-(4-bromophenoxy)-2-methyl-4-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 163089061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).