[(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-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate

C42H58O5 — CID 124870632

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-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate

[(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-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate (PubChem CID 124870632) has the molecular formula C42H58O5 and a molecular weight of 642.92 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-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate.

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-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
• PubChem CID: 124870632
• Molecular Formula: C42H58O5
• Molecular Weight: 642.92 g/mol
• Exact Mass: 642.43
• 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-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate
• SMILES: CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)COc5ccc6c7c(c(=O)oc6c5)CCC7)CC[C@]4(C)[C@H]3CC[C@]2(C)C1
• InChI: InChI=1S/C42H58O5/c1-26(2)8-6-9-27(3)28-12-17-36-35-15-13-29-22-31(18-21-42(29,5)37(35)19-20-41(36,4)24-28)46-39(43)25-45-30-14-16-33-32-10-7-11-34(32)40(44)47-38(33)23-30/h13-14,16,23,26-28,31,35-37H,6-12,15,17-22,24-25H2,1-5H3/t27-,28+,31+,35-,36+,37-,41+,42-/m0/s1
• InChIKey: VIKYFKUAEOHRLU-MYROFDDSSA-N
• XLogP: 10.00
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.92
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate?

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-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate (CID 124870632) 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-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate.

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-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate?

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-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate is CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](OC(=O)COc5ccc6c7c(c(=O)oc6c5)CCC7)CC[C@]4(C)[C@H]3CC[C@]2(C)C1.

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-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate?

The InChIKey is VIKYFKUAEOHRLU-MYROFDDSSA-N. The full InChI is InChI=1S/C42H58O5/c1-26(2)8-6-9-27(3)28-12-17-36-35-15-13-29-22-31(18-21-42(29,5)37(35)19-20-41(36,4)24-28)46-39(43)25-45-30-14-16-33-32-10-7-11-34(32)40(44)47-38(33)23-30/h13-14,16,23,26-28,31,35-37H,6-12,15,17-22,24-25H2,1-5H3/t27-,28+,31+,35-,36+,37-,41+,42-/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-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate?

[(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-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate has a molecular weight of 642.92 g/mol, XLogP of 10.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetate is sourced from PubChem (CID 124870632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).