[(1R,3aS,5aR,5bR,8R,9S,11aS)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl 2-[(E)-3-phenylprop-2-enoxy]acetate

C40H58O4 — CID 89259355

About [(1R,3aS,5aR,5bR,8R,9S,11aS)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl 2-[(E)-3-phenylprop-2-enoxy]acetate

[(1R,3aS,5aR,5bR,8R,9S,11aS)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl 2-[(E)-3-phenylprop-2-enoxy]acetate (PubChem CID 89259355) has the molecular formula C40H58O4 and a molecular weight of 602.90 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,8R,9S,11aS)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl 2-[(E)-3-phenylprop-2-enoxy]acetate.

Molecular Properties

• Compound Name: [(1R,3aS,5aR,5bR,8R,9S,11aS)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl 2-[(E)-3-phenylprop-2-enoxy]acetate
• PubChem CID: 89259355
• Molecular Formula: C40H58O4
• Molecular Weight: 602.90 g/mol
• Exact Mass: 602.43
• IUPAC Name: [(1R,3aS,5aR,5bR,8R,9S,11aS)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl 2-[(E)-3-phenylprop-2-enoxy]acetate
• SMILES: C=C(C)C1CC[C@]2(COC(=O)COC/C=C/c3ccccc3)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)[C@H](C)C5CC[C@]43C)C12
• InChI: InChI=1S/C40H58O4/c1-27(2)30-16-21-40(26-44-35(42)25-43-24-10-13-29-11-8-7-9-12-29)23-22-38(5)32(36(30)40)14-15-34-37(4)19-18-33(41)28(3)31(37)17-20-39(34,38)6/h7-13,28,30-34,36,41H,1,14-26H2,2-6H3/b13-10+/t28-,30?,31?,32?,33+,34?,36?,37+,38-,39-,40-/m1/s1
• InChIKey: BYSKDKRWZQPCFJ-RQOFZOPGSA-N
• XLogP: 8.89
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.90
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,5aR,5bR,8R,9S,11aS)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl 2-[(E)-3-phenylprop-2-enoxy]acetate?

The IUPAC name of [(1R,3aS,5aR,5bR,8R,9S,11aS)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl 2-[(E)-3-phenylprop-2-enoxy]acetate (CID 89259355) is [(1R,3aS,5aR,5bR,8R,9S,11aS)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl 2-[(E)-3-phenylprop-2-enoxy]acetate.

What is the SMILES notation for [(1R,3aS,5aR,5bR,8R,9S,11aS)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl 2-[(E)-3-phenylprop-2-enoxy]acetate?

The canonical SMILES for [(1R,3aS,5aR,5bR,8R,9S,11aS)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl 2-[(E)-3-phenylprop-2-enoxy]acetate is C=C(C)C1CC[C@]2(COC(=O)COC/C=C/c3ccccc3)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)[C@H](C)C5CC[C@]43C)C12.

What is the InChIKey of [(1R,3aS,5aR,5bR,8R,9S,11aS)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl 2-[(E)-3-phenylprop-2-enoxy]acetate?

The InChIKey is BYSKDKRWZQPCFJ-RQOFZOPGSA-N. The full InChI is InChI=1S/C40H58O4/c1-27(2)30-16-21-40(26-44-35(42)25-43-24-10-13-29-11-8-7-9-12-29)23-22-38(5)32(36(30)40)14-15-34-37(4)19-18-33(41)28(3)31(37)17-20-39(34,38)6/h7-13,28,30-34,36,41H,1,14-26H2,2-6H3/b13-10+/t28-,30?,31?,32?,33+,34?,36?,37+,38-,39-,40-/m1/s1.

What are the key properties of [(1R,3aS,5aR,5bR,8R,9S,11aS)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl 2-[(E)-3-phenylprop-2-enoxy]acetate?

[(1R,3aS,5aR,5bR,8R,9S,11aS)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl 2-[(E)-3-phenylprop-2-enoxy]acetate has a molecular weight of 602.90 g/mol, XLogP of 8.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aS,5aR,5bR,8R,9S,11aS)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-3a-yl]methyl 2-[(E)-3-phenylprop-2-enoxy]acetate is sourced from PubChem (CID 89259355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).