[(1R,4aR,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl (1R,2S,5S)-2-acetyl-5-methylcyclopentane-1-carboxylate

C29H44O3 — CID 162929420

IUPAC[(1R,4aR,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl (1R,2S,5S)-2-acetyl-5-methylcyclopentane-1-carboxylate
SMILESC=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@](C)(COC(=O)[C@H]4[C@@H](C(C)=O)CC[C@@H]4C)CCC[C@@]32C)C1
InChIInChI=1S/C29H44O3/c1-7-27(4)16-13-23-21(17-27)10-12-24-28(5,14-8-15-29(23,24)6)18-32-26(31)25-19(2)9-11-22(25)20(3)30/h7,10,19,22-25H,1,8-9,11-18H2,2-6H3/t19-,22+,23-,24+,25+,27-,28-,29+/m0/s1
InChIKeyBACJZVCXASSNGU-PBJSNUSUSA-N
MW440.67 g/mol
LogP6.92
Rot. Bonds5

About [(1R,4aR,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl (1R,2S,5S)-2-acetyl-5-methylcyclopentane-1-carboxylate

[(1R,4aR,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl (1R,2S,5S)-2-acetyl-5-methylcyclopentane-1-carboxylate (PubChem CID 162929420) has the molecular formula C29H44O3 and a molecular weight of 440.67 g/mol. Its IUPAC name is [(1R,4aR,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl (1R,2S,5S)-2-acetyl-5-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name[(1R,4aR,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl (1R,2S,5S)-2-acetyl-5-methylcyclopentane-1-carboxylate
PubChem CID162929420
Molecular FormulaC29H44O3
Molecular Weight440.67 g/mol
Exact Mass440.33
IUPAC Name[(1R,4aR,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl (1R,2S,5S)-2-acetyl-5-methylcyclopentane-1-carboxylate
SMILESC=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@](C)(COC(=O)[C@H]4[C@@H](C(C)=O)CC[C@@H]4C)CCC[C@@]32C)C1
InChIInChI=1S/C29H44O3/c1-7-27(4)16-13-23-21(17-27)10-12-24-28(5,14-8-15-29(23,24)6)18-32-26(31)25-19(2)9-11-22(25)20(3)30/h7,10,19,22-25H,1,8-9,11-18H2,2-6H3/t19-,22+,23-,24+,25+,27-,28-,29+/m0/s1
InChIKeyBACJZVCXASSNGU-PBJSNUSUSA-N
XLogP6.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,4aR,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl (1R,2S,5S)-2-acetyl-5-methylcyclopentane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4aR,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl (1R,2S,5S)-2-acetyl-5-methylcyclopentane-1-carboxylate?
The IUPAC name of [(1R,4aR,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl (1R,2S,5S)-2-acetyl-5-methylcyclopentane-1-carboxylate (CID 162929420) is [(1R,4aR,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl (1R,2S,5S)-2-acetyl-5-methylcyclopentane-1-carboxylate.
What is the SMILES notation for [(1R,4aR,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl (1R,2S,5S)-2-acetyl-5-methylcyclopentane-1-carboxylate?
The canonical SMILES for [(1R,4aR,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl (1R,2S,5S)-2-acetyl-5-methylcyclopentane-1-carboxylate is C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@](C)(COC(=O)[C@H]4[C@@H](C(C)=O)CC[C@@H]4C)CCC[C@@]32C)C1.
What is the InChIKey of [(1R,4aR,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl (1R,2S,5S)-2-acetyl-5-methylcyclopentane-1-carboxylate?
The InChIKey is BACJZVCXASSNGU-PBJSNUSUSA-N. The full InChI is InChI=1S/C29H44O3/c1-7-27(4)16-13-23-21(17-27)10-12-24-28(5,14-8-15-29(23,24)6)18-32-26(31)25-19(2)9-11-22(25)20(3)30/h7,10,19,22-25H,1,8-9,11-18H2,2-6H3/t19-,22+,23-,24+,25+,27-,28-,29+/m0/s1.
What are the key properties of [(1R,4aR,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl (1R,2S,5S)-2-acetyl-5-methylcyclopentane-1-carboxylate?
[(1R,4aR,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl (1R,2S,5S)-2-acetyl-5-methylcyclopentane-1-carboxylate has a molecular weight of 440.67 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,4bS,7S,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methyl (1R,2S,5S)-2-acetyl-5-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 162929420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).