[(2S,4aR,4bS,8S,8aR,10aR)-8-[(E)-3-hydroxy-5-oxohex-3-enyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate

C27H42O4 — CID 162816682

About [(2S,4aR,4bS,8S,8aR,10aR)-8-[(E)-3-hydroxy-5-oxohex-3-enyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate

[(2S,4aR,4bS,8S,8aR,10aR)-8-[(E)-3-hydroxy-5-oxohex-3-enyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate (PubChem CID 162816682) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is [(2S,4aR,4bS,8S,8aR,10aR)-8-[(E)-3-hydroxy-5-oxohex-3-enyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S,4aR,4bS,8S,8aR,10aR)-8-[(E)-3-hydroxy-5-oxohex-3-enyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate
• PubChem CID: 162816682
• Molecular Formula: C27H42O4
• Molecular Weight: 430.63 g/mol
• Exact Mass: 430.31
• IUPAC Name: [(2S,4aR,4bS,8S,8aR,10aR)-8-[(E)-3-hydroxy-5-oxohex-3-enyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate
• SMILES: C=C1CC[C@H]2[C@](C)(CC[C@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@]23C)[C@H]1CC/C(O)=C\C(C)=O
• InChI: InChI=1S/C27H42O4/c1-17-8-11-23-26(6,21(17)10-9-20(30)16-18(2)28)14-12-22-25(4,5)24(31-19(3)29)13-15-27(22,23)7/h16,21-24,30H,1,8-15H2,2-7H3/b20-16+/t21-,22-,23-,24-,26+,27-/m0/s1
• InChIKey: LAWKPPMBEOJCIZ-PYMPCGHSSA-N
• XLogP: 6.55
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.63
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,4bS,8S,8aR,10aR)-8-[(E)-3-hydroxy-5-oxohex-3-enyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate?

The IUPAC name of [(2S,4aR,4bS,8S,8aR,10aR)-8-[(E)-3-hydroxy-5-oxohex-3-enyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate (CID 162816682) is [(2S,4aR,4bS,8S,8aR,10aR)-8-[(E)-3-hydroxy-5-oxohex-3-enyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate.

What is the SMILES notation for [(2S,4aR,4bS,8S,8aR,10aR)-8-[(E)-3-hydroxy-5-oxohex-3-enyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate?

The canonical SMILES for [(2S,4aR,4bS,8S,8aR,10aR)-8-[(E)-3-hydroxy-5-oxohex-3-enyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate is C=C1CC[C@H]2[C@](C)(CC[C@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@]23C)[C@H]1CC/C(O)=C\C(C)=O.

What is the InChIKey of [(2S,4aR,4bS,8S,8aR,10aR)-8-[(E)-3-hydroxy-5-oxohex-3-enyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate?

The InChIKey is LAWKPPMBEOJCIZ-PYMPCGHSSA-N. The full InChI is InChI=1S/C27H42O4/c1-17-8-11-23-26(6,21(17)10-9-20(30)16-18(2)28)14-12-22-25(4,5)24(31-19(3)29)13-15-27(22,23)7/h16,21-24,30H,1,8-15H2,2-7H3/b20-16+/t21-,22-,23-,24-,26+,27-/m0/s1.

What are the key properties of [(2S,4aR,4bS,8S,8aR,10aR)-8-[(E)-3-hydroxy-5-oxohex-3-enyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate?

[(2S,4aR,4bS,8S,8aR,10aR)-8-[(E)-3-hydroxy-5-oxohex-3-enyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate has a molecular weight of 430.63 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4aR,4bS,8S,8aR,10aR)-8-[(E)-3-hydroxy-5-oxohex-3-enyl]-1,1,4a,8a-tetramethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-2-yl] acetate is sourced from PubChem (CID 162816682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).