[(2R,4aR,4bR,6aR,8S,10aS,10bR)-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-oxo-4-phenylchromen-7-yl)oxyacetate

C45H58O5 — CID 163069764

About [(2R,4aR,4bR,6aR,8S,10aS,10bR)-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-oxo-4-phenylchromen-7-yl)oxyacetate

[(2R,4aR,4bR,6aR,8S,10aS,10bR)-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-oxo-4-phenylchromen-7-yl)oxyacetate (PubChem CID 163069764) has the molecular formula C45H58O5 and a molecular weight of 678.95 g/mol. Its IUPAC name is [(2R,4aR,4bR,6aR,8S,10aS,10bR)-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-oxo-4-phenylchromen-7-yl)oxyacetate.

Molecular Properties

• Compound Name: [(2R,4aR,4bR,6aR,8S,10aS,10bR)-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-oxo-4-phenylchromen-7-yl)oxyacetate
• PubChem CID: 163069764
• Molecular Formula: C45H58O5
• Molecular Weight: 678.95 g/mol
• Exact Mass: 678.43
• IUPAC Name: [(2R,4aR,4bR,6aR,8S,10aS,10bR)-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-oxo-4-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)COc5ccc6c(-c7ccccc7)cc(=O)oc6c5)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1
• InChI: InChI=1S/C45H58O5/c1-29(2)10-9-11-30(3)32-14-19-39-37-17-15-33-24-35(20-23-45(33,5)40(37)21-22-44(39,4)27-32)49-43(47)28-48-34-16-18-36-38(31-12-7-6-8-13-31)26-42(46)50-41(36)25-34/h6-8,12-13,15-16,18,25-26,29-30,32,35,37,39-40H,9-11,14,17,19-24,27-28H2,1-5H3/t30-,32-,35+,37+,39-,40+,44+,45-/m0/s1
• InChIKey: KBYILHOJMPSPJO-DJNLTANHSA-N
• XLogP: 11.18
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.95
LogP ≤ 5	11.18
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,4bR,6aR,8S,10aS,10bR)-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-oxo-4-phenylchromen-7-yl)oxyacetate?

The IUPAC name of [(2R,4aR,4bR,6aR,8S,10aS,10bR)-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-oxo-4-phenylchromen-7-yl)oxyacetate (CID 163069764) is [(2R,4aR,4bR,6aR,8S,10aS,10bR)-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-oxo-4-phenylchromen-7-yl)oxyacetate.

What is the SMILES notation for [(2R,4aR,4bR,6aR,8S,10aS,10bR)-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-oxo-4-phenylchromen-7-yl)oxyacetate?

The canonical SMILES for [(2R,4aR,4bR,6aR,8S,10aS,10bR)-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-oxo-4-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)COc5ccc6c(-c7ccccc7)cc(=O)oc6c5)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1.

What is the InChIKey of [(2R,4aR,4bR,6aR,8S,10aS,10bR)-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-oxo-4-phenylchromen-7-yl)oxyacetate?

The InChIKey is KBYILHOJMPSPJO-DJNLTANHSA-N. The full InChI is InChI=1S/C45H58O5/c1-29(2)10-9-11-30(3)32-14-19-39-37-17-15-33-24-35(20-23-45(33,5)40(37)21-22-44(39,4)27-32)49-43(47)28-48-34-16-18-36-38(31-12-7-6-8-13-31)26-42(46)50-41(36)25-34/h6-8,12-13,15-16,18,25-26,29-30,32,35,37,39-40H,9-11,14,17,19-24,27-28H2,1-5H3/t30-,32-,35+,37+,39-,40+,44+,45-/m0/s1.

What are the key properties of [(2R,4aR,4bR,6aR,8S,10aS,10bR)-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-oxo-4-phenylchromen-7-yl)oxyacetate?

[(2R,4aR,4bR,6aR,8S,10aS,10bR)-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-oxo-4-phenylchromen-7-yl)oxyacetate has a molecular weight of 678.95 g/mol, XLogP of 11.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,4bR,6aR,8S,10aS,10bR)-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-oxo-4-phenylchromen-7-yl)oxyacetate is sourced from PubChem (CID 163069764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).