[(1R,4aS,4bR,8S,8aS,9S,10aS)-1-(2-acetyloxy-5-methylhex-4-enyl)-1,4b,8,10a-tetramethyl-7,10-dioxo-3,4,4a,8,8a,9-hexahydro-2H-phenanthren-9-yl] acetate

C29H42O6 — CID 122222269

IUPAC[(1R,4aS,4bR,8S,8aS,9S,10aS)-1-(2-acetyloxy-5-methylhex-4-enyl)-1,4b,8,10a-tetramethyl-7,10-dioxo-3,4,4a,8,8a,9-hexahydro-2H-phenanthren-9-yl] acetate
SMILESCC(=O)OC(CC=C(C)C)C[C@@]1(C)CCC[C@H]2[C@@]3(C)C=CC(=O)[C@@H](C)[C@@H]3[C@H](OC(C)=O)C(=O)[C@@]21C
InChIInChI=1S/C29H42O6/c1-17(2)11-12-21(34-19(4)30)16-27(6)14-9-10-23-28(7)15-13-22(32)18(3)24(28)25(35-20(5)31)26(33)29(23,27)8/h11,13,15,18,21,23-25H,9-10,12,14,16H2,1-8H3/t18-,21?,23+,24-,25+,27-,28-,29-/m1/s1
InChIKeyGSGLWPRVSBCOJV-AZQYEMCNSA-N
MW486.65 g/mol
LogP5.39
Rot. Bonds6

About [(1R,4aS,4bR,8S,8aS,9S,10aS)-1-(2-acetyloxy-5-methylhex-4-enyl)-1,4b,8,10a-tetramethyl-7,10-dioxo-3,4,4a,8,8a,9-hexahydro-2H-phenanthren-9-yl] acetate

[(1R,4aS,4bR,8S,8aS,9S,10aS)-1-(2-acetyloxy-5-methylhex-4-enyl)-1,4b,8,10a-tetramethyl-7,10-dioxo-3,4,4a,8,8a,9-hexahydro-2H-phenanthren-9-yl] acetate (PubChem CID 122222269) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is [(1R,4aS,4bR,8S,8aS,9S,10aS)-1-(2-acetyloxy-5-methylhex-4-enyl)-1,4b,8,10a-tetramethyl-7,10-dioxo-3,4,4a,8,8a,9-hexahydro-2H-phenanthren-9-yl] acetate.

Molecular Properties

Compound Name[(1R,4aS,4bR,8S,8aS,9S,10aS)-1-(2-acetyloxy-5-methylhex-4-enyl)-1,4b,8,10a-tetramethyl-7,10-dioxo-3,4,4a,8,8a,9-hexahydro-2H-phenanthren-9-yl] acetate
PubChem CID122222269
Molecular FormulaC29H42O6
Molecular Weight486.65 g/mol
Exact Mass486.30
IUPAC Name[(1R,4aS,4bR,8S,8aS,9S,10aS)-1-(2-acetyloxy-5-methylhex-4-enyl)-1,4b,8,10a-tetramethyl-7,10-dioxo-3,4,4a,8,8a,9-hexahydro-2H-phenanthren-9-yl] acetate
SMILESCC(=O)OC(CC=C(C)C)C[C@@]1(C)CCC[C@H]2[C@@]3(C)C=CC(=O)[C@@H](C)[C@@H]3[C@H](OC(C)=O)C(=O)[C@@]21C
InChIInChI=1S/C29H42O6/c1-17(2)11-12-21(34-19(4)30)16-27(6)14-9-10-23-28(7)15-13-22(32)18(3)24(28)25(35-20(5)31)26(33)29(23,27)8/h11,13,15,18,21,23-25H,9-10,12,14,16H2,1-8H3/t18-,21?,23+,24-,25+,27-,28-,29-/m1/s1
InChIKeyGSGLWPRVSBCOJV-AZQYEMCNSA-N
XLogP5.39
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,4aS,4bR,8S,8aS,9S,10aS)-1-(2-acetyloxy-5-methylhex-4-enyl)-1,4b,8,10a-tetramethyl-7,10-dioxo-3,4,4a,8,8a,9-hexahydro-2H-phenanthren-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,4bR,8S,8aS,9S,10aS)-1-(2-acetyloxy-5-methylhex-4-enyl)-1,4b,8,10a-tetramethyl-7,10-dioxo-3,4,4a,8,8a,9-hexahydro-2H-phenanthren-9-yl] acetate?
The IUPAC name of [(1R,4aS,4bR,8S,8aS,9S,10aS)-1-(2-acetyloxy-5-methylhex-4-enyl)-1,4b,8,10a-tetramethyl-7,10-dioxo-3,4,4a,8,8a,9-hexahydro-2H-phenanthren-9-yl] acetate (CID 122222269) is [(1R,4aS,4bR,8S,8aS,9S,10aS)-1-(2-acetyloxy-5-methylhex-4-enyl)-1,4b,8,10a-tetramethyl-7,10-dioxo-3,4,4a,8,8a,9-hexahydro-2H-phenanthren-9-yl] acetate.
What is the SMILES notation for [(1R,4aS,4bR,8S,8aS,9S,10aS)-1-(2-acetyloxy-5-methylhex-4-enyl)-1,4b,8,10a-tetramethyl-7,10-dioxo-3,4,4a,8,8a,9-hexahydro-2H-phenanthren-9-yl] acetate?
The canonical SMILES for [(1R,4aS,4bR,8S,8aS,9S,10aS)-1-(2-acetyloxy-5-methylhex-4-enyl)-1,4b,8,10a-tetramethyl-7,10-dioxo-3,4,4a,8,8a,9-hexahydro-2H-phenanthren-9-yl] acetate is CC(=O)OC(CC=C(C)C)C[C@@]1(C)CCC[C@H]2[C@@]3(C)C=CC(=O)[C@@H](C)[C@@H]3[C@H](OC(C)=O)C(=O)[C@@]21C.
What is the InChIKey of [(1R,4aS,4bR,8S,8aS,9S,10aS)-1-(2-acetyloxy-5-methylhex-4-enyl)-1,4b,8,10a-tetramethyl-7,10-dioxo-3,4,4a,8,8a,9-hexahydro-2H-phenanthren-9-yl] acetate?
The InChIKey is GSGLWPRVSBCOJV-AZQYEMCNSA-N. The full InChI is InChI=1S/C29H42O6/c1-17(2)11-12-21(34-19(4)30)16-27(6)14-9-10-23-28(7)15-13-22(32)18(3)24(28)25(35-20(5)31)26(33)29(23,27)8/h11,13,15,18,21,23-25H,9-10,12,14,16H2,1-8H3/t18-,21?,23+,24-,25+,27-,28-,29-/m1/s1.
What are the key properties of [(1R,4aS,4bR,8S,8aS,9S,10aS)-1-(2-acetyloxy-5-methylhex-4-enyl)-1,4b,8,10a-tetramethyl-7,10-dioxo-3,4,4a,8,8a,9-hexahydro-2H-phenanthren-9-yl] acetate?
[(1R,4aS,4bR,8S,8aS,9S,10aS)-1-(2-acetyloxy-5-methylhex-4-enyl)-1,4b,8,10a-tetramethyl-7,10-dioxo-3,4,4a,8,8a,9-hexahydro-2H-phenanthren-9-yl] acetate has a molecular weight of 486.65 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,4bR,8S,8aS,9S,10aS)-1-(2-acetyloxy-5-methylhex-4-enyl)-1,4b,8,10a-tetramethyl-7,10-dioxo-3,4,4a,8,8a,9-hexahydro-2H-phenanthren-9-yl] acetate is sourced from PubChem (CID 122222269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).