[(2S,4aR,4bR,6aR,8R,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-(6-oxobenzo[c]chromen-3-yl)oxyacetate

C43H56O5 — CID 98367494

About [(2S,4aR,4bR,6aR,8R,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-(6-oxobenzo[c]chromen-3-yl)oxyacetate

[(2S,4aR,4bR,6aR,8R,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-(6-oxobenzo[c]chromen-3-yl)oxyacetate (PubChem CID 98367494) has the molecular formula C43H56O5 and a molecular weight of 652.92 g/mol. Its IUPAC name is [(2S,4aR,4bR,6aR,8R,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-(6-oxobenzo[c]chromen-3-yl)oxyacetate.

Molecular Properties

• Compound Name: [(2S,4aR,4bR,6aR,8R,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-(6-oxobenzo[c]chromen-3-yl)oxyacetate
• PubChem CID: 98367494
• Molecular Formula: C43H56O5
• Molecular Weight: 652.92 g/mol
• Exact Mass: 652.41
• IUPAC Name: [(2S,4aR,4bR,6aR,8R,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-(6-oxobenzo[c]chromen-3-yl)oxyacetate
• SMILES: CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](OC(=O)COc5ccc6c(c5)oc(=O)c5ccccc56)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1
• InChI: InChI=1S/C43H56O5/c1-27(2)9-8-10-28(3)29-13-18-37-36-16-14-30-23-32(19-22-43(30,5)38(36)20-21-42(37,4)25-29)47-40(44)26-46-31-15-17-34-33-11-6-7-12-35(33)41(45)48-39(34)24-31/h6-7,11-12,14-15,17,24,27-29,32,36-38H,8-10,13,16,18-23,25-26H2,1-5H3/t28-,29+,32-,36+,37-,38+,42+,43-/m0/s1
• InChIKey: HCSFRBRVRMVEBY-LHUZUAFYSA-N
• XLogP: 10.67
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.92
LogP ≤ 5	10.67
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,4bR,6aR,8R,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-(6-oxobenzo[c]chromen-3-yl)oxyacetate?

The IUPAC name of [(2S,4aR,4bR,6aR,8R,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-(6-oxobenzo[c]chromen-3-yl)oxyacetate (CID 98367494) is [(2S,4aR,4bR,6aR,8R,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-(6-oxobenzo[c]chromen-3-yl)oxyacetate.

What is the SMILES notation for [(2S,4aR,4bR,6aR,8R,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-(6-oxobenzo[c]chromen-3-yl)oxyacetate?

The canonical SMILES for [(2S,4aR,4bR,6aR,8R,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-(6-oxobenzo[c]chromen-3-yl)oxyacetate is CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3CC=C4C[C@@H](OC(=O)COc5ccc6c(c5)oc(=O)c5ccccc56)CC[C@]4(C)[C@@H]3CC[C@]2(C)C1.

What is the InChIKey of [(2S,4aR,4bR,6aR,8R,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-(6-oxobenzo[c]chromen-3-yl)oxyacetate?

The InChIKey is HCSFRBRVRMVEBY-LHUZUAFYSA-N. The full InChI is InChI=1S/C43H56O5/c1-27(2)9-8-10-28(3)29-13-18-37-36-16-14-30-23-32(19-22-43(30,5)38(36)20-21-42(37,4)25-29)47-40(44)26-46-31-15-17-34-33-11-6-7-12-35(33)41(45)48-39(34)24-31/h6-7,11-12,14-15,17,24,27-29,32,36-38H,8-10,13,16,18-23,25-26H2,1-5H3/t28-,29+,32-,36+,37-,38+,42+,43-/m0/s1.

What are the key properties of [(2S,4aR,4bR,6aR,8R,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-(6-oxobenzo[c]chromen-3-yl)oxyacetate?

[(2S,4aR,4bR,6aR,8R,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-(6-oxobenzo[c]chromen-3-yl)oxyacetate has a molecular weight of 652.92 g/mol, XLogP of 10.67, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4aR,4bR,6aR,8R,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-(6-oxobenzo[c]chromen-3-yl)oxyacetate is sourced from PubChem (CID 98367494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).