[(2R,4aR,4bS,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-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetate

C43H62O5 — CID 124870586

About [(2R,4aR,4bS,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-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetate

[(2R,4aR,4bS,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-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetate (PubChem CID 124870586) has the molecular formula C43H62O5 and a molecular weight of 658.96 g/mol. Its IUPAC name is [(2R,4aR,4bS,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-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetate.

Molecular Properties

• Compound Name: [(2R,4aR,4bS,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-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetate
• PubChem CID: 124870586
• Molecular Formula: C43H62O5
• Molecular Weight: 658.96 g/mol
• Exact Mass: 658.46
• IUPAC Name: [(2R,4aR,4bS,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-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetate
• SMILES: CCCc1c(C)c2ccc(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)cc2oc1=O
• InChI: InChI=1S/C43H62O5/c1-8-10-35-29(5)34-17-15-32(24-39(34)48-41(35)45)46-26-40(44)47-33-19-22-43(7)31(23-33)14-16-36-37-18-13-30(28(4)12-9-11-27(2)3)25-42(37,6)21-20-38(36)43/h14-15,17,24,27-28,30,33,36-38H,8-13,16,18-23,25-26H2,1-7H3/t28-,30-,33+,36+,37-,38-,42+,43-/m0/s1
• InChIKey: MJBQBSDEBARXJS-DDZDLLRFSA-N
• XLogP: 10.78
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.96
LogP ≤ 5	10.78
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,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-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetate?

The IUPAC name of [(2R,4aR,4bS,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-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetate (CID 124870586) is [(2R,4aR,4bS,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-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetate.

What is the SMILES notation for [(2R,4aR,4bS,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-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetate?

The canonical SMILES for [(2R,4aR,4bS,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-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetate is CCCc1c(C)c2ccc(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)cc2oc1=O.

What is the InChIKey of [(2R,4aR,4bS,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-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetate?

The InChIKey is MJBQBSDEBARXJS-DDZDLLRFSA-N. The full InChI is InChI=1S/C43H62O5/c1-8-10-35-29(5)34-17-15-32(24-39(34)48-41(35)45)46-26-40(44)47-33-19-22-43(7)31(23-33)14-16-36-37-18-13-30(28(4)12-9-11-27(2)3)25-42(37,6)21-20-38(36)43/h14-15,17,24,27-28,30,33,36-38H,8-13,16,18-23,25-26H2,1-7H3/t28-,30-,33+,36+,37-,38-,42+,43-/m0/s1.

What are the key properties of [(2R,4aR,4bS,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-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetate?

[(2R,4aR,4bS,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-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetate has a molecular weight of 658.96 g/mol, XLogP of 10.78, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4aR,4bS,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-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetate is sourced from PubChem (CID 124870586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).