(4-cyanophenyl) (1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

C39H51NO5 — CID 118715588

About (4-cyanophenyl) (1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

(4-cyanophenyl) (1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate (PubChem CID 118715588) has the molecular formula C39H51NO5 and a molecular weight of 613.84 g/mol. Its IUPAC name is (4-cyanophenyl) (1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

• Compound Name: (4-cyanophenyl) (1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
• PubChem CID: 118715588
• Molecular Formula: C39H51NO5
• Molecular Weight: 613.84 g/mol
• Exact Mass: 613.38
• IUPAC Name: (4-cyanophenyl) (1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)Oc3ccc(C#N)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C39H51NO5/c1-24(2)28-14-19-39(34(43)45-27-10-8-26(22-40)9-11-27)21-20-37(6)29(33(28)39)12-13-31-35(4)17-16-32(42)36(5,23-44-25(3)41)30(35)15-18-38(31,37)7/h8-11,28-31,33H,1,12-21,23H2,2-7H3/t28-,29+,30+,31+,33+,35-,36-,37+,38+,39-/m0/s1
• InChIKey: HEVLYFHECUMKQT-PNRSBHOKSA-N
• XLogP: 8.23
• TPSA: 93.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.84
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) (1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?

The IUPAC name of (4-cyanophenyl) (1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate (CID 118715588) is (4-cyanophenyl) (1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate.

What is the SMILES notation for (4-cyanophenyl) (1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?

The canonical SMILES for (4-cyanophenyl) (1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate is C=C(C)[C@@H]1CC[C@]2(C(=O)Oc3ccc(C#N)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (4-cyanophenyl) (1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?

The InChIKey is HEVLYFHECUMKQT-PNRSBHOKSA-N. The full InChI is InChI=1S/C39H51NO5/c1-24(2)28-14-19-39(34(43)45-27-10-8-26(22-40)9-11-27)21-20-37(6)29(33(28)39)12-13-31-35(4)17-16-32(42)36(5,23-44-25(3)41)30(35)15-18-38(31,37)7/h8-11,28-31,33H,1,12-21,23H2,2-7H3/t28-,29+,30+,31+,33+,35-,36-,37+,38+,39-/m0/s1.

What are the key properties of (4-cyanophenyl) (1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?

(4-cyanophenyl) (1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 613.84 g/mol, XLogP of 8.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-cyanophenyl) (1R,3aS,5aR,5bR,7aR,8R,11aR,11bR,13aR,13bR)-8-(acetyloxymethyl)-5a,5b,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 118715588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).